Book Chapters
7-364 Luis R. Domingo and Mar Ríos-Gutiérrez. Application of Reactivity
Indices in the Study of Polar Diels–Alder Reactions. Conceptual Density
Functional Theory: Towards a New Chemical Reactivity Theory, Ed. Shubin Liu.
WILEY-VCH GmbH. Vol. 2, pp, 481-502 (2022).
6 -334 L. R. Domingo and N. Acharjee. Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry. Frontiers in Computational Chemistry. Ed. Z. Ul-Haq. A. K. Wilson. Bentham Science Publishers. Singapore. Vol 5. pg 174-227 (2020).
5 - 270 R. Contreras, L. R. Domingo and B. Silvi. 51 Electron Densities: Population Analysis and Beyond. Encyclopedia of Physical Organic Chemistry, Z. Wang Ed.,Wiley, Vol 4, pp 2705-2818 (2017).
4 - 239 Luis R. Domingo, Jose A. Sáez, Lydia Rhyman and Ponnadurai Ramasami. Diels-Alderase catalysing the [4+2] cycloaddition in the biosynthesis of Spinosyn A: Reality or Fantasy?.Book Chapter: Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology - Algorithms and Software Tools, Q.-N, Tran and H. R. Arabnia eds, Publisher: Elsevier/MK. Chapter 9, pp 169-201 (2015).
3 - 238 P. M. E. Mancini, C. M. Ormachea, C. D. Della Rosa, M. N. Kneeteman, L. R. Domingo. Protic and Nonprotic Ionic Liquids in Polar Diels-Alder Reactions Using Properly Substituted Heterocycles as Dienophiles. A DFT StudyIn “Ionic Liquids – New Aspect for the Future”Ed Jun-ichiKadokawa. INTECH. Chapter 16. pp 391-431 (2013). http://dx.doi.org/10.5772/51656
4 - 239 Luis R. Domingo, Jose A. Sáez, Lydia Rhyman and Ponnadurai Ramasami. Diels-Alderase catalysing the [4+2] cycloaddition in the biosynthesis of Spinosyn A: Reality or Fantasy?.Book Chapter: Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology - Algorithms and Software Tools, Q.-N, Tran and H. R. Arabnia eds, Publisher: Elsevier/MK. Chapter 9, pp 169-201 (2015).
3 - 238 P. M. E. Mancini, C. M. Ormachea, C. D. Della Rosa, M. N. Kneeteman, L. R. Domingo. Protic and Nonprotic Ionic Liquids in Polar Diels-Alder Reactions Using Properly Substituted Heterocycles as Dienophiles. A DFT StudyIn “Ionic Liquids – New Aspect for the Future”Ed Jun-ichiKadokawa. INTECH. Chapter 16. pp 391-431 (2013). http://dx.doi.org/10.5772/51656
2 - 237 Domingo, L. R., Andrés, J., General and Theoretical Aspects of the Metal Enolates. In The Chemistry of Metal Enolates. Part 1. PataiSeries: The Chemistry of Functional Groups. John Wiley and Sons. pp 1-80 (2009).
1 - 236 Perez, P., Domingo, L. R., Aizman, A., Contreras, R. The Electrophilicity Index in Organic Chemistry. In Theoretical Aspects of Chemical Reactivity. Elsevier.New York
1 - 236 Perez, P., Domingo, L. R., Aizman, A., Contreras, R. The Electrophilicity Index in Organic Chemistry. In Theoretical Aspects of Chemical Reactivity. Elsevier.
Reviews
4 - 295. Mar Ríos-Gutiérrez and Luis R. Domingo. Unravelling the Mysteries of the [3+2] Cycloaddition Reactions. Eur. J. Org. Chem. 267–282 (2019) DOI:10.1002/ejoc.201800916.
3 - 258 L R. Domingo, M. Ríos-Gutiérrez, P. Pérez. Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules, 21, 748(2016).
Download Open Access Review
2 - 226 L.R. Domingo, A New C-C Bond Formation Model Based on the Quantum Chemical Topology of Electron Density. RSC Adv. 4, 32415-32428 (2014).
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1 - 105 L. R. Domingo, Theoretical studies on domino cycloaddition reactions. Mini-Reviews in Organic Chemistry 2, 47-57 (2005).
1 - 105 L. R. Domingo, Theoretical studies on domino cycloaddition reactions. Mini-Reviews in Organic Chemistry 2, 47-57 (2005).
Articles
2023
383. Luis R. Domingo, and Patricia Pérez. A Molecular Electron Density Theory Study of the Higher–Order Cycloaddition Reactions of Tropone with Electron-rich Ethylene. The Role of the Lewis Acid Catalyst in the Mechanism and Pseudocyclic Selectivity. New J. Chem., 2022, 46, 294–308.
382. M. S. Islam, A. M. Al-Majid, M. Haukka, Z. Parveen, N. Ravaiz, A. Wadood, A. U. Rehman, M. Ríos-Gutiérrez, L. R. Domingo, A. Barakat. A Novel Alpha Amylase Inhibitor Based Spirooxindole-Pyrrolidine- Clubbed Thiochromene-Pyrzaole Pharmacophores: Unveiling the [3+2] Cycloaddition Reaction by Molecular Electron Density Theory. Chem. Biol. Drug Des. 2023
381. Soukaina Ameur, Ali Barhoumi , Mar Ríos-Gutiérrez, Anas Ouled Aitouna, H. El Alaoui El Abdallaoui, Noureddine Mazoir, Mohammed Elalaoui Belghiti, Abdellah Zeroual, Luis R. Domingo. A MEDT study of the Mechanism and Selectivities of the Hetero Diels-Alder Reaction between 3-Aroylpyrrolo[1,2-c][1,4]benzoxazine-1,2,4-trione and Vinyl Acetate. Chem. Heterocl. Compounds 2023, 59, 165-170.
380. Mar Ríos-Gutiérrez, Fabio Falcioni, Luis R. Domingo, Paul L. A. Popelier. A Combined BET and IQA-REG Study of the Activation Energy of non-polar zw-type [3+2] Cycloaddition Reactions. Phys. Chem. Chem. Phys. 2023, 25, 10853–10865.
379. A. Moumad, A. Bouhaoui, M. Eddahmi, A. Hafid, L. R. Domingo, L. Bouissane. Study of N-methyl-5-nitroindazolylacrylonitriles as a Function of Quantum Parameters Employing Density Function Theory Methods: Comparative Theoretical Study and Nonlinear Optical Properties. Chem. Select. 2023, 8, e202300669
378. Mar Ríos-Gutiérrez, Alejandro Saz Sousa, Luis R. Domingo. Electrophilicity and Nucleophilicity Scales at Different Computational Levels. J. Phys. Org. Chem. 2023, e4503. doi.org/10.1002/poc.4503
377. Luis R. Domingo, Mar Ríos-Gutiérrez. A Useful Classification of Organic Reactions Bases on the Flux of the Electron Density. Sci. Rad. 2023, 2, 1
376. Luis R. Domingo, María José Aurell. Unveiling the Electrophilic Aromatic Substitution Reactions of Pyridine Derivatives with Nitronium Ion through Molecular Electron Density Theory. New. J. Chem. 2023, 47, 5193–5202. DOI: 10.1039/D2NJ05845F
375. Luis R. Domingo, Nivedita Acharjee. Unveiling the Mg(II) Promoted [3+2] Cycloaddition Reaction of Mesitonitrile Oxide to Baylis-Hillman Adduct from the Molecular Electron Density Theory Perspective. New. J. Chem. 2023, 47, 2495-2506
374. Mar Ríos-Gutiérrez, Luis R. Domingo and Radomir Jasiński. Unveiling the High Reactivity of Experimental Pseudodiradical Azomethine Ylides within Molecular Electron Density Theory. Phys. Chem. Chem. Phys. 2023, 25, 314-325
2022
373. Mar Ríos-Gutiérrez, María José Aurell, Luis R. Domingo. A Molecular Electron Density Theory Study of the Polar Diels-Alder of Naphtoquinone:Cr(CO)3 Complex with Cyclic Dienes Polycycl Aromat Compd (2022) DOI: 10.1080/10406638.2022.2144910
372. Barakat, Assem; Mostafa, Ahmed; Ali, M.; Al-Majid, Abdullah; Domingo, Luis R.; Kutkat, Omnia;, Moatasim, Yamsmin; Elshaier, Yaseen. Design, synthesis and in vitro evaluation of spirooxindole-based phenylsulphonyl moiety as a candidate anti-SAR-CoV-2 and MERS-CoV-2 with the implementation of combination studies. Int. J. Mol. Sci. 2022, 23, 11861.
371. H. H. Al-Rasheed, M. Haukka, S. M. Soliman, A. M. Al-Majid, M. Ali, A. El-Faham, L. R. Domingo, S. Ramadan, A. Barakat. [3+2] Cycloaddition Asymmetric Synthesis of Spirooxindole Hybrids Linked to Triazole and Ferrocene Units: X-Ray Crystal Structure and a Model Study of the Reaction Mechanism of the 32CA Reaction. Symmetry 2022, 14, 2071.
370. L. R. Domingo, M. Ríos-Gutiérrez, and A. Barakat. A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of an Azomethine Ylide with an Electrophilic Ethylene Linked to Triazole and Ferrocene Units. Molecules 2022, 27, 6532.
369. L. R. Domingo, M. Ríos-Gutiérrez, R. Chulan, M. H. H. Mahmoud, M. M. Ibrahim, S. M. El-Bahy, L. Rhyman, P. Ramasami. Unveiling the Non-polar [3+2] Cycloaddition Reactions of Cyclic Nitrones with Strained Alkylidene Cyclopropanes within the Molecular Electron Density Theory Study. RSC Adv. 2022, 12, 25354–25363.
368. Abel Idrice Adjieufack, Vincent Liégeois, Ibrahim Ndassa Mbouombouo, Luis Ramon Domingo, and Benoît Champagne. Unveiling the [3+2] Cycloaddition between Difluoromethyl Diazomethane and 3-Ylideneoxindole from the Perspective of the Molecular Electron Density Theory. New J. Chem., 2022, 46, 18652–18663.
367. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez. Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory. Chemistry 2022, 4, 735–752.
366. Luis R Domingo, Mar Ríos-Gutiérrez, and Nivedita Acharjee. Unveiling the cb-type Intramolecular [3+2] Cycloaddition Reactions of Fluorinated Azomethine Ylides to Ester Carbonyls with a Molecular Electron Density Theory Perspective. ChemistrySelect 2022, 7, e202201845.
365. A. Barakat, M. M. Abu-Serie, M. Ali, A. M. Al-Majid, S. Ashraf, K. Zia, Z. Ul-Haq, A. Al-Dhfyan, H. A. Abdel-Aziz, A. El-Faham, L. R. Domingo. Synthesis, in vitro and in cell study of a new spirooxindoles based N-alkylated maleimides targeting HER2/3 signaling pathway. Polycycl Aromat Compd 2022, 1-15.
364. Mar Ríos-Gutiérrez, Assem Barakat, and Luis R. Domingo. A Molecular Electron Density Theory Study of the pmr-type [3+2] Cycloaddition Reaction of Azomethine Ylides Derived from Isatins and L-Proline with Phenyl Vinyl Sulphone. Organic 2022, 3, 122-136.
363. Luis R. Domingo María José Aurell, and Mar Ríos-Gutiérrez. Does Cr(CO)3 Really behave as Catalyst in the Diels-Alder Reaction of Styrene with Cyclopentadiene? A MEDT Study. ChemistrySelect 2022, 7, e202201435.
362. Luis R. Domingo, and Patricia Pérez. Understanding the Higher–Order Cycloaddition Reactions of Heptafulvene, Tropone and its Nitrogen Derivatives with Electrophilic and Nucleophilic Ethylenes inside the Molecular Electron Density Theory. New. J. Chem. 2022, 46, 11520–11530.
361. Luis R. Domingo and Mar Ríos-Gutiérrez. Application of Reactivity Indices in the Study of Polar Diels–Alder Reactions. Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, Ed. Shubin Liu. WILEY-VCH GmbH. 2022, Vol. 2, pp, 481-502.
360. A. Barakat, M. Haukka, S. M. Soliman, A. M. Al-Majid, M. Ali, M. S. Islam, A. M. Karami, Z. Ul-Haq, L. R. Domingo. ynthesis and anti-cancer activity of a new hybrid based spirooxindole-pyrrolidine-thiochromene scaffolds via [3+2] cycloaddition reaction: Computational investigation. Polycycl Aromat Compd 2022, 1-19.
359. L. R. Domingo, M. Ríos-Gutiérrez, N. Acharjee. A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones with Nucleophilic Ethylenes. Eur. J. Org. Chem. 2022, e202101417.
358. Luis R. Domingo, and Patricia Pérez. A Molecular Electron Density Theory Study of the Higher–Order Cycloaddition Reactions of Tropone with Electron-rich Ethylene. The Role of the Lewis Acid Catalyst in the Mechanism and Pseudocyclic Selectivity. New J. Chem., 2022, 46, 294–308.
2021
357. Mohammad Shahidul Islam, Abdullah Mohammed Al-Majid, Mohammad Azam, Ved Prakash Verma, Assem Barakat, Matti Haukka, Luis R. Domingo, Abdullah A. Elgazar, Amira Mira, Farid A. Badria. Synthesis of spirooxindole analogs tethered pyrazole scaffold as acetylcholinesterase inhibitors. ChemistrySelect 2021, 6, 14039-14053.
356. Assem Barakat, Matti Haukka, Saied M. Soliman, M. Ali, Abdullah Mohammed Al-Majid, Ayman El-Faham, Luis R. Domingo. Straightforward Regio- and Diastereoselective Synthesis, Molecular Structure, Intermolecular Interactions and Mechanistic Study of Spirooxindole Engrafted Rhodanine Analogue.. Molecules 2021, 26, 7276.
355. Y. M. A. Aziz, G. Lotfy, M. M. Said, El S. H. El Ashry, El S. H. El Tamany, S. M. Soliman, M. M. Abu-Serie, M. Teleb, S. Yousuf, A. Dömling, L. R. Domingo, A. Barakat. Design, Synthesis, Chemical and Biochemical Insights Into Novel Hybrid Spirooxindole-Based p53-MDM2 Inhibitors With Potential Bcl2 Signaling Attenuation.. Frontiers in Chemistry 2021, 9, 735236
354. Mar Rios-Gutiérrez, Patricia Pérez, Luis R. Domingo and Jorge Soto-Delgado. On the Catalytic Effects of the Thiazolium Salt in the Oxa-Diel-Alder Reaction between Benzaldehyde and Danishefsky’s Diene: A Molecular Electron Density Theory Study. Org. Biomol. Chem., 2021, 19, 9306-9317.
353. Luis R Domingo and Nivedita Acharjee. Unveiling the Substituent Effects in the Stereochemistry of [3+2] Cycloaddition Reactions of Aryl- and Alkyldiazomethylphosphonates with Norbornadiene within a MEDT Perspective. ChemistrySelect 2021, 6, 10722-10733.
352. D. Hallooman, L. Rhyman, E. Dalkılıç, A. Daştan, M. I. Elzagheid, L. R. Domingo, P. Ramasami. Theoretical Studies on the Mechanism of the Formation of Cyclopentadienes and Dihydropyridazines. ChemicalSelect 2021, 6, 9806–9813.
351. Luis R. Domingo, Karolina Kula, Mar Ríos-Gutiérrez and Radomir Jasiński. Understanding the Participation of Fluorinated Azomethine Ylides in Carbenoid-type [3+2] Cycloaddition Reactions with Ynal Systems: A Molecular Electron Density Theory Study. J. Org. Chem. 2021, 86, 12644-12653.
350. Mar
Ríos-Gutiérrez, Luis R. Domingo, Fatemeh Ghodsi. Unveiling
the Different Reactivity of Bend and Linear Three-Atom-Components Participating
in [3+2] Cycloaddition Reactions. Organics
2021, 2, 274–286.
349. Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell. Unveiling the Intramolecular Ionic Diels-Alder Reactions within the Molecular Electron Density Theory. Chemistry 2021, 3, 834–853.
348. Domingo, Luis R.; Mazarei, Elham; Seif, Ahmad; Ríos-Gutiérrez, Mar ; Zahedi, Ehsan; Ahmadi, Temer. A closer investigation of the kinetics and mechanism of spirovinylcyclopropyl oxindoles reaction with 3Σ-g-O2 by topological approaches and unraveling the role of I2 catalyst. J. Phys. Chem. 2021 125, 32,
6913-6926.
347. Domingo, Mar Ríos-Gutiérrez, and María José Aurell. Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory. New J. Chem. 2021, 45,
13626–13638..
346. Luis R. Domingo, Mar Ríos-Gutiérrez, and María José Aurell. Unveiling the Ionic Diels-Alder Reactions within the Molecular Electron Density Theory Molecules 2021, 26, 3638.
345. Luis R. Domingo and Nivedita Acharjee. Unveiling the chemo- and regioselectivity of the [3+2] cycloaddition reaction between 4-chlorobenzonitrile oxide and β-aminocinnamonitrile with a molecular electron density theory perspective. ChemistrySelec 2021, 6, 4521-4532.
344. Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi. Quasi-RRHO approximation and DFT Study for Understanding the Mechanism and Kinetics of Nitration Reaction of Benzonitrile with Nitronium Ion. Comput. Theor. Chem. 2021, 1199, 113209.
343. M. Ríos-Gutiérrez, L. R. Domingo, R. Jasiński. Understanding the different reactivity of (Z)- and (E)-b-nitrostyrenes in [3+2] cycloaddition reactions. An MEDT study.Understanding the different reactivity of (Z)- and (E)-b-nitrostyrenes in [3+2] cycloaddition reactions. An MEDT study. RSC Adv., 2021, 11, 9698–9708.
342. L. R Domingo, M. Ríos-Gutiérrez, N. Acharjee. Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory. Chemistry 2021 3, 74–93.
341. M. El Idrissi, M. El Ghozlani, A. Eşme, M. Ríos-Gutiérrez, A. Ouled Aitouna, M. Salah, H. El Alaoui El Abdallaoui, A. Zeroual, L. R. Domingo. Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1- Bromo- and 1-Chloro-4-vinylbenzene in [3+2] Cycloaddition Reactions. Organics 2021, 2, 1-16.
335. M. El Idrissi, Y. Hakmaoui, M. Ríos-Gutiérrez, R. El Ajlaoui, A. O. Aitouna, A. Barhoumi, A. Zeroual, L. R. Domingo. Divulging the Various Chemical Reactivity of Trifluoromethyl-4-vinyl-benzene and 1-Methyl-4-vinyl-benzene in [3+2] Cycloaddition Reactions. J. Mol. Graph. Model. 2021,102,107760 .
331. Haydar A Mohammad-Salim, Nivedita Acharjee, Luis R. Domingo, Hassan H. Abdallah. A Molecular Electron Density Theory Study for [3+2] Cycloaddition Reactions of 1-Pyrroline-1-oxide with Disubstituted Acetylenes Leading to Bicyclic 4-isoxazolines. Int. J. Quant. Chem. 2021, 121, e26503.
2020
340. Luis R. Domingo, Mar Ríos Gutiérrez, Jorge Castellanos Soriano. Understanding the Origin of the Regioselectivity in Non-polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory. Organics 2020, 1, 19-35.
339. Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi. A Molecular Electron Density Theory (MEDT) study of the role of halogens (X2= F2, Cl2, Br2 and I2) on the aza-Michael-addition reactions. New J. Chem. 2020, 44, 19002-19012.
338. Lakhdar Benhamed, Sidi Mohamed Mekelleche, Imad Eddine Charif, Wafaa Benchouk, Mar Ríos-Gutiérrez, Luis Ramon Domingo. Understanding the influence of the trifluoromethyl group on the chemo-, regio-, and stereoselectivity of [3+2]-cycloadditions of thiocarbonyl S-methanides with a,b-unsaturated ketones. A molecular electron density theory study. ChemistrySelect 2020,
5, 12791-12806.
336. Seif, Ahmad; Domingo, Luis, R.; Mazarei, Elham; Zahedi, Ehsan; Ahmadi, Temer. Atmospheric oxidation reactions of Methyl Salicylate as green leaf volatiles by OH radical: theoretical kinetics and mechanism. ChemistrySelect 2020,
5, 12535-12547.
337. Luis R. Domingo, Nivedita Acharjee, Haydar A Mohammad-Salim. Understanding the reactivity of trimethylsilyldiazoalkanes participating in [3+2] cycloadditions towards diethylfumarate with a molecular electron density theory perspective. Organics 2020, 1, 3-18.
333. Luis R. Domingo, Karolina Kula, Mar Ríos-Gutiérrez. Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions within the Molecular Electron Density Theory. Eur. J. Org. Chem. 2020, 5938–5948.
332. Luis R. Domingo, Patricia Pérez. The Lithium Cation Catalysed Benzene Diels-Alder reaction. Insights on the Molecular Mechanism within the Molecular Electron Density Theory. J. Org. Chem. 2020, 85, 13121−13132.
330. Seif, Ahmad; Domingo, Luis Ramon; Zahedi, Ehsan; Ahmadi, Temer ; Mazarei, Elham. Unraveling the kinetics and molecular mechanism of gas phase pyrolysis of cubane to [8]annulene. RSC Adv. 2020, 10, 32730.
329. Seif, Ahmad; Domingo, Luis Ramon; Ahmadi, Temer S. Calculation of the Rate Constants for Hydrogen Abstraction Reactions by Hydroperoxyl Radical from Methanol, and the Investigation of stability of CH3OH.HO2 complex. Comput. Theor. Chem.
2020, 1190, 113010.
328. H. B. El Ayouchia, L. Bahsis, I. Fichtali, L. R. Domingo, M. Ríos-Gutiérrez, M- Julve, S.-E. Stiriba. Deciphering the Mechanism of Silver Catalysis of “Click” Chemistry in Water by Combining Experimental and MEDT Studies. Catalysts 2020, 10, 956.
327. Lydia Rhyman, Mar Ríos-Gutiérrez, Luis R. Domingo, Ponnadurai Ramasami. Unveiling the High Reactivity of Benzyne in the Formal [3+2] Cycloaddition Reactions towards Thioamides through the Molecular Electron Density Theory. Tetrahedron 2020, 76, 131458.
326. Luis R Domingo, Nivedita Acharjee. Unravelling the Strain-Promoted [3+2] Cycloaddition Reactions of Phenyl Azide with Cycloalkynes from the Molecular Electron Density Theory Perspective. New J. Chem. 2020, 44, 13633-13643.
325. L. R. Domingo, N. Acharje. Unveiling the High Reactivity of Strained Dibenzocyclooctyne in [3+2] Cycloaddition Reactions with Diazoalkanes through the Molecular Electron Density Theory. J. Phys. Org. Chem. 2020,e4100.
324. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, L. R. Domingo, P. Ramasami. A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of 1,4-Diphosphorinium-3-olates with Methyl Acrylate and Methyl Methacrylate. Theor. Chem. Acc. 2020, 139:124.
323. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez. Unveiling the Lewis Acid Catalysed Diels–Alder Reactions Through the Molecular Electron Density Theory. Molecules 2020, 25, 2535.
322. Saeedreza Emamian, Luis R. Domingo, Seyed Javad Hosseini, Safa Ali-Asgari. A molecular electron density theory study on an oxa-Diels-Alder reaction: exploration of different impacts of AlCl3 as a Lewis acid catalyst. ChemistrySelect 2020, 5, 5341-5348.
321. Eduardo Chamorro, Mario Duque-Noreña, Nestor Gutierrez-Sánchez, Elizabeth Rincón, and Luis R. Domingo. A close look to the oxaphosphetane formation along the Wittig reaction: A [2+2] cycloaddition?. J. Org. Chem. 2020, 85, 6675−6686.
320. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez. A Molecular Electron Density Theory Study of the Reactivity of Tetrazines in Aza-Diels-Alder Reactions. RSC Adv. 2020, 10, 15394–15405.
319. Khojandi, Mahya; Seif, Ahmad; Zahedi, Ehsan; Domingo, Luis R.; Karimkhani, Mehrnoosh. Unravelling the Kinetics and Molecular Mechanism of the Degenerate Cope Rearrangement of Bullvalene. New J. Chem. 2020, 44, 6543-6552.
318. M. Ríos-Gutierrez, L. R. Domingo, M. Esseffar, A. Oubella, M. Y. Ait Itto. Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory. Molecules 2020, 25, 1085.
317. Luis R. Domingo and Nivedita Acharjee. A Molecular Electron Density Theory Study of the Grignard Reagent Mediated Regioselective Direct Synthesis of 1,5-disubstituted-1,2,3-Triazoles. J. Phys. Org. Chem. 2020, e4062.
316. Abdellah Zeroual; Mar Ríos-Gutiérrez; M, ohamed El Ghozlani; Mohammed El Idrissi; Anas Ouled Aitouna, Mohammed Salah; Habib El Alaoui El Abdallaoui; Luis R. Domingo. A 316. A Molecular Electron Density Theory investigation of the molecular mechanism, regioselectivity, Stereoselectivity and chemioselectivity of cycloaddition reaction between acetonitrile N-Oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole. Theor. Chem. Acc. 2020, 139:37.
315. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez. A Molecular Electron Density Theory Study of the Enhanced Reactivity of Aza Aromatic Compounds Participating in Diels-Alder Reactions. Org. Biomol. Chem. 2020,18, 292 –304.
2019
314. Nana Nouhou Cyrille, Adjieufack Abel Idrice, Mbah Bake Maraf, Fon Abi Charles, Mbouombouo Ndassa Ibrahim, Mar Ríos-Gutierrez, Luis Ramon Domingo. Understanding the Mechanism of Nitrobenzene Nitration with Nitronium Ion. A Molecular Electron Density Theory Study. ChemistrySelect 2019, 4, 1–8. DOI: 10.1002/slct.201903699
313. Luis R. Domingo, Fatemeh Ghodsi, Mar Ríos-Gutiérrez. A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates. Molecules 2019, 24, 4159.
312. Abdellah Zeroual, Mar Ríos-Gutiérrez, Ouafa Amiri, Mohammed El Idrissi, Luis R. Domingo. A molecular electron density theory study of the mechanism, chemo- and stereoselectivity of the epoxidation reaction of R-carvone with peracetic acid. RSC Adv., 2019, 9, 28500 –28509.
311. Luis R. Domingo, Mar Ríos-Gutiérrez, Eduardo Chamorro and Patricia Pérez. Are One-Step Aromatic Nucleophilic Substitutions of Non-Activated Benzenes Concerted Processes?. Org. Biomol. Chem. 2019, 17, 8185 - 8193.
310. Lahoucine Bahsis, Hicham Ben El Ayouchia, Hafid Anane, Carmen Ramirez de Arellano, Abdeslem Bentama, El Mestafa El Hadrami, Miguel Julve, Luis R. Domingo and Salah-Eddine Stiriba. Clicking Azides and Alkynes with Poly(pyrazolyl)borate-Copper(I) Catalysts: An Experimental and Theoretical Study. Catalysis (2019).
309. Abdellah Zeroual; Mar Ríos-Gutiérrez; Mohammed Salah; Habib El Alaoui El Abdallaoui; Luis R. Domingo. An investigation of the molecular mechanism, chemioselectivity and regioselectivity of cycloaddition reaction between ethylnitrile oxide and 2,5-dimethyl-2H-[1,2,3]diazaphosphole: a MEDT study.J. Chem. Sci. 2019, 131:75.
308. L. R. Domingo; M. Ríos-Gutiérrez. On the Nature of Organic Electron Density Transfer Complexes within the Molecular Electron Density Theory. Org. Biomol. Chem. 2019, 17, 6478–6488.
307. M. Ríos-Gutiérrez; L. R. Domingo; R, S. Rojas; A. Toro-Labbé; P. Pérez. A Molecular Electron Density Theory Study of the Insertion of CO into Frustrated Lewis Pair Boron-Amidines: a [4+1] Cycloaddition Reaction. Dalton Trans. 48, 9214–9224 (2019).
306. A. Zeroual, M. Ríos-Gutiérrez, M. El Idrissi, H. El Alaoui El Abdallaoui, L. R. Domingo. An MEDT Study of the Mechanism and Selectivities of the [3+2] Cycloaddition Reaction of Tomentosin with Benzonitrile Oxide. Int. J. Quantum Chem. e25980 (2019).
305. Fatemeh Ghodsi, Sayyed Mostafa Habibi-Khorassani, Mehdi Shahraki, Saeedreza Emamian, Mar Ríos-Gutiérrez, Luis R. Domingo. Understanding the Domino Reactions of Alkyne-Tethered N-Tosylhydrazones Yielding Fused Polycyclic Pyrazoles. A MEDT Study. F. Tetrahedron 75, 2807-2816 (2019).
301. Abdulhakim A. Ahmed, Luis R. Domingo. Structure, Reactivity, Nonlinear Optical Properties and Vibrational Study of 5-Thioxo-1,4-thiazaolidin-3-one and 5-thioxo-1,4,2-thiazasilolidin-3-one (Silicon vs. Carbon). A DFT Study. Silicon 2019, 11, 2135–2147. doi.org/10.1007/ s12633-018-0036-5.
304. L. R. Domingo, M. Ríos-Gutiérrez and N. Acharje.A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity and Diastereofacial Selectivity in the Synthesis of an Anti-Cancer Spiro-Isoxazoline derived from α-Santonin. Molecules 24, 832 (2019).
303. M. Ríos-Gutiérrez and L. R. Domingo. The Carbenoid-Type Reactivity of Simplest Nitrile Imine from a Molecular Electron Density Theory perspective.Tetrahedron 17, 1961-1967 (2019).
302. Agnieszka Kącka-Zyc, Mar Ríos-Gutiérrez, Luis R. Domingo. A Molecular Electron Density Theory study of the Lewis acid – catalyzed decomposition reaction of nitroethyl benzoate using aluminium derivatives. J. Phys. Org. Chem. e3938 (2019).
300. S. Emamian, L. R. Domingo, M. Ríos-Gutiérrez, E. Zahedi S. J. Hosseini. Aziridination of Aromatic Aldimines through Stabilized Ammonium Ylides: a Molecular Electron Density Theory Study. Eur. J. Org. Chem.1605–1613 (2019) , DOI: 10.1002/ejoc.201801763.
299. M. Tsanakopoulou, E. Tsovaltzi, M. Tzani, P. Selevos, E. Malamidou-Xenikaki, E. G. Bakalbassis. and L. R. Domingo. Site-selectivity control in hetero-Diels-Alder reactions of methylidene derivatives of lawsone through modification of the reactive carbonyl group: An experimental and theoretical study. Org. Biomol. Chem. 17, 692–702 (2019) DOI: 10.1039/C8OB02383B.
298. L. R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez.Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory. Org. Biomol. Chem 17, 498–508 (2019). DOI: 10.1039/C8OB02568A.
297. Seyed Javad Hosseinia, Saeedreza Emamian, Luis R. Domingo. Participation of furoxancarbonitrile oxide in [3+2] cycloaddition reaction toward C-N triple bond: A Molecular Electron Density Theory study of regioselectivity and mechanistic aspect. Struct. Chem. 30, 317–326 (2019) DOI:10.1007/s11224-018-1203-4.
2018
296. L. R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez. A Molecular Electron Density Theory Study of the Role of the Copper-Metallation of Azomethine Ylides in [3+2] Cycloaddition Reactions. J. Org. Chem. 83, 10959–10973 (2018).
294. Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami. DFT Exploration of [3+2] Cycloaddition Reaction of 1H-Phosphorinium-3-olate and 1-Methylphosphorinium-3-olate with Methyl Methacrylate. RSC Advances 8, 27406–27416 (2018).
297. Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez. A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels-Alder and Polar Alder Ene Reactions. Molecules, 23, 1913 (2018).
293. L. R. Domingo and N. Acharjee. Cycloaddition of C-phenyl-N-methyl nitrone to acyclic olefin bearing electron donating substituent: A molecular electron density theory study. ChemistrySelect, 3, 8373–8380 (2018).
292. L. R. Domingo, M. Ríos-Gutiérrez, I. Adjieufack I. M. Ndassa, C. N. Nouhou, and J. K. Mbadcam. Molecular Electron Density Theory Study of Fused Regioselectivity in the Intramolecular [3+2] Cycloaddition Reaction of Nitrones. ChemistrySelect 3, 5412–5420 (2018).
290. M. Ríos-Gutiérrez; L. Nasri; A. K. Nacereddine; A. Djerourou; L. R Domingo. A Molecular Electron Density Theory study of the [3+2] cycloaddition reaction between an azomethine imine and electron deficient ethylenes. J. Phys. Org. Chem. 31:e3830 (2018).
288. Luis R. Domingo, Mar Ríos-Gutiérrez, Bernard Silvi, and Patricia Pérez., The Mysticism of Pericyclic Reactions. A Contemporary Rationalisation of Organic Reactivity Based on the Electron Density Analysis. Eur. J. Org. Chem. 1107–1120 (2018).
291. H. B. El Ayouchia, L. Bahsis, H. Anane, L. R. Domingo, S.-E. Stiriba. Understanding the mechanism and regioselectivity of the copper (I) catalyzed [2+3] cycloaddition reaction between azide and alkyne: A systematic DFT study. RSC Adv. 8, 7670-7678 (2018).
289. L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez. A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3+2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives. J. Org. Chem. 83, 2182−2197 (2018)
286. Saeedreza Emamian, Tian Lu, Luis. R. Domingo, Leily Heidarpoor Saremi, Mar Ríos-Gutiérrez. A Molecular Electron Density Theory study of the chemo- and regioselective [3+2] cycloaddition reactions between trifluoroacetonitrile N-oxide and thioketones. Chemical Physics 501, 128-137 (2018).
287. Hicham Ben El Ayouchia, Bahsis Lahoucine, Hafid Anane, Mar Ríos-Gutiérrez, Luis R. Domingo, and Salah-Eddine Stiriba. Experimental and Theoretical MEDT Study of the Thermal [3+2] Cycloaddition Reactions of Aryl Azides with Alkyne Derivatives.ChemistrySelect (2018) 3, 1215– 1223.
285. S. Hamza-Reguig; G. Bentabed-Ababsa; L. R. Domingo; M. Ríos-Gutiérrez; S. Philippot: S. Fontanay; R. E. Duval; S. Ruchaud; S. Bach; T. Roisnel; F. Mongin. A combined experimental and theoretical study of the thermal [3+2] cycloaddition of carbonyl ylides with activated alkenes. J. Mol. Struct. 1157, 276-287 (2017).
281. Agnieszka Kacka, Luis R. Domingo, Radomir Jasinski. Does a fluorinated Lewis acid catalyst change the molecular mechanism of the decomposition process of nitroethyl carboxylates?. Res. Chem. Intermed. 2018, 44, 325-337. DOI 10.1007/s11164-017-3106-1
2017
279. I. M. Ndassa, A. I. Adjieufack, J. Mbadcam Ketcha, S. Berski, M. Ríos-Gutiérrez and L. R. Domingo. Understanding the Reactivity and Regioselectivity of [3+2] Cycloaddition Reactions between Substituted Nitrile Oxides and Methyl Acrylate. A Molecular Electron Density Theory Study. Int. J. Quantum Chem. 2017; 117:e25451. https://doi.org/10.1002/qua.25451.
274. A. I. Adjieufack , I. M. Ndassa, J. Ketcha Mbadcam, M. Ríos-Gutiérrez, and L. R. Domingo. Steric interactions controlling the syn diastereofacial selectivity in the [3+2] cycloaddition reaction between acetonitrile axide and 7-oxanorborn-5-en-2-ones. A Molecular Electron Density Theory study. J. Phys. Org. Chem. 2017;30:e3710.https://doi.org/10.1002/poc.3710.
262. Chafia Sobhi, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Mar Ríos- Gutiérrez, Luis R. Domingo. A DFT study of the mechanism and selectivities of the [3 + 2] cycloaddition reaction between 3-(benzylideneamino)oxindole and trans-ß-nitrostyrene. J. Phys. Org. Chem. 2017;30:e3637. https://doi.org/10.1002/poc.3637.
284. Agnieszka Kącka-Zych, Luis R. Domingo, Mar Ríos-Gutiérrez, Radomir Jasiński. Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory. Theor. Chem. Acc. 136:129 (2017).
283. D. H.llooman, D. Cudian, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, L. R. Domingo and P. Ramasami. Understanding the Intramolecular Diels-Alder Reactions of N-Susbtituted N-allyl-furfurylamines. An MEDT Study. ChemistrySelect 2, 9736 – 9743(2017).
282. Mar Ríos-Gutiérrez, Luis R. Domingo, Miguel E. Alonso-Amelot. A DFT study of the conversion of ptaquiloside, a bracken fern carcinogen, to pterosin B in aqueous-acid media.ChemistrySelect, 2, 8178-8186 (2017).
280. L. Nasri, M. Ríos-Gutiérrez, A. Khorief Nacereddine, A. Djerourou, R. Domingo. A Molecular Electron Density Theory study of [3+2] cycloaddition reactions of chiral azomethine ylides with ß-nitrostyrene. Theor. Chem. Acc. 136:104 (2017).
278. Pedro M. E. Mancini, María N. Kneeteman, Mauro Cainelli, Carla M. Ormachea, Luis R. Domingo. Nitropyrroles, Diels-Alder reactions assisted by microwave irradiation and solvent effect. An experimental and theoretical study. J. Mol. Struct. 1147, 155-160 (2017).
277. D. Hallooman, H. Bhakhoa, M. Ríos-Gutiérrez, L. Rhyman, A. A. Oliferenko, A. R. Katritzky, I. A. Alswaidan, M. I. Elzagheid, L. R. Domingo and P. Ramasami.Copper(I) Catalysed Regioselective Synthesis of Pyrazolo[5,1-c]-1,2,4-triazoles: A DFT Mechanistic Study. Tetrahedron 73, 4653-4662(2017).
276. L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez. A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Nitrones with Strained Allenes. RSC Adv. 7, 26879–26887 (2017)
275. L. R. Domingo, M. Ríos-Gutiérrez. A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions. Molecules 2017, 22, 750.
273. Luis R. Domingo, Mar Ríos-Gutiérrez, Saeedreza Emamian. Understanding the domino reactions between 1-diazopropan-2-one and 1,1-dinitroethylene. A molecular electron density theory study of the [3+2] cycloaddition reactions of diazoalkanes with electron-deficient ethylenes. RSC Adv., 7, 15586–15595 (2017)
272. L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez. How does the Global Electron Density Transfer Diminish Activation Energies in Polar Cycloaddition Reactions? A Molecular Electron Density Theory Study. Tetrahedron 73, 1718-1724 (2017).
271. M. Ríos-Gutiérrez, A. Darù, T. Tejero, L. R. Domingo, and P. Merino. Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Nitrones with Ketenes. Org. Biomol. Chem. 15, 1618–1627 (2017)
269. A. I. Adjieufack, I. M. Ndassa, J. Ketcha Mbadcam, M. Ríos-Gutiérrez and L. R. Domingo. Understanding the reaction mechanism of the Lewis Acid (MgBr2) catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study. Theor. Chem. Acc. 136:5 (2017).
267. Luis R. Domingo, Mar Ríos-Gutierrez, Eduardo Chamorro and Patricia Pérez. Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory. Theor. Chem. Acc. 136:1 (2017).
2016
268. Luis R. Domingo, Mar Ríos-Gutierrez, Eduardo Chamorro, Patricia Pérez. Aromaticity in Pericyclic Transition Structures? A Critical Rationalisation based on the Topological Analysis of the Electron Localisation Function Framework. ChemSelect 1, 6026 - 6039 (2016).
266. H. B. El Ayouchia, H. Anane, M. L. El Idrissi, L. R. Domingo, M. Julve, S.-E. Stiriba. A theoretical study of the relationship between the electrophilicity w index and Hammett constant sp in [3+2] cycloaddition reactions of aryl azide/alkyne derivatives. Molecules 21, 1434 (2016).
265. Luis R. Domingo, Mar Ríos-Gutiérrez, and Patricia Pérez. An MEDT study of the carbenoid-type [3+2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones. Org. Biomol. Chem. 14, 10427 - 10436 (2016).
264. Mar Ríos-Gutiérrez, Abdelmalek Khorief Nacereddine, Fouad Chafaa, Abdelhafid Djerourou, Luis R. Domingo. A DFT study of [3+2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydro-indole. J. Mol. Graph. Model. 70, 296-304 (2016).
263. Luis R. Domingo. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry. Molecules 21, 1319 (2016).
261. M. J. Aurell, L. R. Domingo, M. Arnó and R. J. Zaragozá. A DFT study of the mechanism of NHC catalysed annulation reactions involving a,b-unsaturated acyl azoliums and b-naphthol. Org. Biomol. Chem. 14, 8338-8345 (2016).
260. E. Chamorro, M. Duque-Noreña, Mar Ríos-Gutiérrez, L R. Domingo, P. Pérez, Intrinsic Relative Nucleophilicity of Indoles Theor. Chem. Acc. 135, 202 (2016).
259. L. R. Domingo, M. Ríos-Gutiérrez, M. Duque-Noreña, E. Chamorro, P. Pérez. Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes. A molecular electron density theory study. Theor. Chem. Acc. 135, 160 (2016).
257. D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, H.-K. Fun, L. R. Domingo, P.Ramasami. [3+2] Cycloaddition reaction of 1H-phosphorinium-3-olate and 1- 4 methylphosphorinium-3-olate with methyl acrylate: A DFT study. Comput Theor. Chem. 1087, 36-47 (2016).
256. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez. A new model for C-C bond formation processes derived from the Molecular Electron-Density Theory in the study of the mechanism of [3+2] cycloaddition reactions of carbenoid nitrile ylides with electron-deficient ethylenes. Tetrahedron 72, 1524-1532 (2016)
255. Meriem Awatif Mahi, Sidi Mohamed Mekelleche, Wafaa Benchouk, M. José Aurell, and Luis Ramón Domingo. Theoretical Study of the Regio- and Stereoselctivity of the Intramolecular Povarov Reaction yielding 5H-chromeno[2,3-c] acridine derivatives. RSC Adv. 6. 15759-15769 (2016).
254. Luis R. Domingo, Mar Ríos-Gutiérrez, Saeedreza Emamian. Understanding the stereoselectivity in Brønsted acid catalysed Povarov reactions generating cis/trans CF3-substituted tetrahydroquinolines: a DFT study. RSC Adv. 6, 17064–17073 (2016)
253. Luis R. Domingo, Saeedreza Emamian, Majid Salami, Mar Ríos-Gutiérrez. Understanding the molecular mechanism of [3+2] cycloaddition reaction of benzonitrile oxide toward an N-vinylpyrrole derivative with the aid of ELF topological analysis. J. Phys. Org. Chem. 29, 368-376 (2016).
252. Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez, Eduardo Chamorro. Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2. Mol. Phys. 114, 1374-1391 (2016).
251. D. Jornet, F. Bosca, J. M. Andreu, L. R. Domingo, R. Tormos, M. A. Miranda. Analysis of mebendazole binding to its target biomolecule by laser flash photolysis. Journal of Photochemistry and Photobiology B: Biology, 155,1-6 (2016).
2015
250 A. K. Nacereddine, C. Sobhi, A. Djerourou, M. Ríos-Gutiérrez, L. R. Domingo. Non-classical CH...O hydrogen-bond determining the regio- and stereoselectivity in the [3+2] cycloaddition reaction of (Z) C-phenyl-N-methylnitrone with dimethyl 2-benzylidenecyclopropane-1,1-dicarboxylate. A topological electron-density study. RSC Adv., 5, 99299-99311 (2015).
249 Mar Ríos-Gutiérrez, Hatem Layeb, Luis R Domingo. A DFT Comparative Study of the Mechanisms of Lewis Acid and Brønsted Acid Catalysed Povarov Reactions. Tetrahedron, 71, 9339-9345 (2015).
248 M. Ríos-Gutiérrez, L. R. Domingo, P. Pérez. Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides RSC Adv., 5, 84797-84809 (2015).
247 Carla M. Ormachea, Pedro M. E. Mancini, María N. Kneeteman, Luis R. Domingo. Understanding the Participation of 3-Nitropiridine in Polar Diels-Alder Reactions. A DFT Study. Comp. Theor. Chem. 2015, 1072, 37-42 (2015).
246 A. K. Nacereddine, Hatem Layeb, Fouad Chafaa, Wassila Yahia,, A. Djerourou, L. R Domingo. A DFT study of the role of the Lewis acid catalysts in the [3+2] cycloaddition reaction of the electrophilic nitrone isomer of methyl glyoxylate oxime with nucleophilic cyclopentene.RSC Adv., 5, 64098-64105 (2015).
245 M. Ríos-Gutiérrez, P. Pérez, L. R. Domingo. A Bonding Evolution Theory Study of the Mechanism of[3+2] Cycloaddition Reactions of Nitrones with Electron-Deficient Ethylenes. RSC Adv., 5, 58464-58477 (2015).
244 Jamal Lasri, Saied M. Soliman, M. Adília Januário Charmier, Mar Ríos-Gutiérrez and Luis R. Domingo. Synthesis, Molecular Structure and Stability of Fused Bicyclic D4-1,2,4-Oxadiazoline Pt(II) Complexes. Polyhedron 98, 55-63 (2015).
243 F. Lassagne, F. Chevallier, T. Roisnel, V. Dorcet, F. Mongin, L. R. Domingo. A Combined Experimental and Theoretical Study of the Ammonium Bifluoride Catalyzed Regioselective Synthesis of Quinoxalines and Pyrido[2,3-b] pyrazines. Synthesis, 2015,
47, 2680-2689.
242 L. R. Domingo, M. Rios-Gutierrez, P. Pérez, Unravelling the Mechanism of the Ketene-Imine Staudinger Reaction. An ELF Quantum Topological Analysis. RSC Adv. 5, 37119-37129 (2015).
235 P. Pérez, L. R. Domingo. A DFT Study of the Inter- and Intramolecular Aryne Ene Reaction. Eur. J. Org. Chem. 2826-2834 (2015).
241 H. Layeb, A. K. Nacereddine, A. Djerourou, M. Rios-Gutierrez, L. R. Domingo. Understanding the Role of the Trifluoromethyl Group in the Reactivity of Enol Acetates in [3+2] Cycloaddition Reactions of Nitrones. A DFT Study J. Mol. Moldel. 21:104, 1-9 (2015).
240 P. Perez, D. Yepes, P. Jaque, E. Chamorro, L. R. Domingo, R. S. Rojas, A. Toro-Labbe. A Computational and Conceptual DFT Study on the Mechanism of Hydrogen Activation by Novel Frustrated Lewis Pairs. Phys. Chem. Chem. Phys. 17, 10715-10725 (2015).
234 L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez. A DFT Study of the Ionic [2+2] Cycloaddition Reactions of Keteniminium Cations with Terminal Acetylenes. Tetrahedron, 75, 2421-2427 (2015).
233 L. R. Domingo, M. J. Aurell, P. Pérez. A Mechanistic Study of the Participation of Azomethine Ylides and Carbonyl Ylides in [3+2] Cycloaddition Reactions. Tetrahedron. 75 1050-1057(2015).
232 L. R. Domingo, J. A. Sáez, S. R. Emamian. Understanding the Domino Reaction between 3-Chloroindoles and Methyl Coumalate yielding Carbazoles. A DFT Study. Org. Biomol. Chem. 13, 2034-2043 (2015).
231 A. Monleón, G. Blay, L. R. Domingo, M. C. Muñoz and J. R. Pedro. Efficient synthesis of 5-chalcogen-1,3-oxazin-2-ones via chalcogen-mediated yne-carbamate cyclization. An experimental and theoretical study. Eur. J. Org. Chem. 1020-1027 (2015).
229 C . D. Della Rosa, P. M.E. Mancini, M. N. Kneeteman, A. F. Lopez Baena, M. A. Suligoy, L.R. Domingo, Polar Diels-Alder Reactions Using Electrophilic Nitrobenzothiophenes. A Combined Experimental and DFT Study. J. Mol. Struct. 1079, 47-53 (2015).
2014
230 L.R. Domingo, J.A. Sáez, Understanding the selectivity in the formation of δ-lactams vs β-lactams in the Staudinger reactions of chloro-cyan-ketene with unsaturated imines. An DFT study. RSC Adv, 4, 58559-58566 (2014).
228 L.R. Domingo, M.J. Aurell, P. Pérez. Understanding the Polar Mechanism of the Ene Reaction. A DFT Study. 12, 7581-7590 (2014)
227 L.R. Domingo,Why Diels-Alder reactions are non-concerted processes. J. Chil. Chem. Soc.59, 2615-2518 (2014)
216 Domingo, L .R.; Emamian, S. R. Understanding the Mechanisms of [3+2] Cycloaddition Reactions. The Pseudoradical versus the Zwitterionic Mechanism. Tetrahedron 70, 1267-1273 (2014).
214 Domingo, L. R.; Sáez, J. A.; Arnó,M. A DFT study on the NHC catalyzed Michael addition of enols to a,b-unsaturated acyl-azoliums. A base catalysed C-C bond-formation step. Org. Biomol. Chem. 12, 895-904 (2014).
250 A. K. Nacereddine, C. Sobhi, A. Djerourou, M. Ríos-Gutiérrez, L. R. Domingo. Non-classical CH...O hydrogen-bond determining the regio- and stereoselectivity in the [3+2] cycloaddition reaction of (Z) C-phenyl-N-methylnitrone with dimethyl 2-benzylidenecyclopropane-1,1-dicarboxylate. A topological electron-density study. RSC Adv., 5, 99299-99311 (2015).
249 Mar Ríos-Gutiérrez, Hatem Layeb, Luis R Domingo. A DFT Comparative Study of the Mechanisms of Lewis Acid and Brønsted Acid Catalysed Povarov Reactions. Tetrahedron, 71, 9339-9345 (2015).
248 M. Ríos-Gutiérrez, L. R. Domingo, P. Pérez. Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides RSC Adv., 5, 84797-84809 (2015).
247 Carla M. Ormachea, Pedro M. E. Mancini, María N. Kneeteman, Luis R. Domingo. Understanding the Participation of 3-Nitropiridine in Polar Diels-Alder Reactions. A DFT Study. Comp. Theor. Chem. 2015, 1072, 37-42 (2015).
246 A. K. Nacereddine, Hatem Layeb, Fouad Chafaa, Wassila Yahia,, A. Djerourou, L. R Domingo. A DFT study of the role of the Lewis acid catalysts in the [3+2] cycloaddition reaction of the electrophilic nitrone isomer of methyl glyoxylate oxime with nucleophilic cyclopentene.RSC Adv., 5, 64098-64105 (2015).
245 M. Ríos-Gutiérrez, P. Pérez, L. R. Domingo. A Bonding Evolution Theory Study of the Mechanism of
244 Jamal Lasri, Saied M. Soliman, M. Adília Januário Charmier, Mar Ríos-Gutiérrez and Luis R. Domingo. Synthesis, Molecular Structure and Stability of Fused Bicyclic D4-1,2,4-Oxadiazoline Pt(II) Complexes. Polyhedron 98, 55-63 (2015).
243 F. Lassagne, F. Chevallier, T. Roisnel, V. Dorcet, F. Mongin, L. R. Domingo. A Combined Experimental and Theoretical Study of the Ammonium Bifluoride Catalyzed Regioselective Synthesis of Quinoxalines and Pyrido
242 L. R. Domingo, M. Rios-Gutierrez, P. Pérez, Unravelling the Mechanism of the Ketene-Imine Staudinger Reaction. An ELF Quantum Topological Analysis. RSC Adv. 5, 37119-37129 (2015).
235 P. Pérez, L. R. Domingo. A DFT Study of the Inter- and Intramolecular Aryne Ene Reaction. Eur. J. Org. Chem. 2826-2834 (2015).
241 H. Layeb, A. K. Nacereddine, A. Djerourou, M. Rios-Gutierrez, L. R. Domingo. Understanding the Role of the Trifluoromethyl Group in the Reactivity of Enol Acetates in [3+2] Cycloaddition Reactions of Nitrones. A DFT Study J. Mol. Moldel. 21:104, 1-9 (2015).
240 P. Perez, D. Yepes, P. Jaque, E. Chamorro, L. R. Domingo, R. S. Rojas, A. Toro-Labbe. A Computational and Conceptual DFT Study on the Mechanism of Hydrogen Activation by Novel Frustrated Lewis Pairs. Phys. Chem. Chem. Phys. 17, 10715-10725 (2015).
234 L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez. A DFT Study of the Ionic [2+2] Cycloaddition Reactions of Keteniminium Cations with Terminal Acetylenes. Tetrahedron, 75, 2421-2427 (2015).
233 L. R. Domingo, M. J. Aurell, P. Pérez. A Mechanistic Study of the Participation of Azomethine Ylides and Carbonyl Ylides in [3+2] Cycloaddition Reactions. Tetrahedron. 75 1050-1057(2015).
232 L. R. Domingo, J. A. Sáez, S. R. Emamian. Understanding the Domino Reaction between 3-Chloroindoles and Methyl Coumalate yielding Carbazoles. A DFT Study. Org. Biomol. Chem. 13, 2034-2043 (2015).
231 A. Monleón, G. Blay, L. R. Domingo, M. C. Muñoz and J. R. Pedro. Efficient synthesis of 5-chalcogen-1,3-oxazin-2-ones via chalcogen-mediated yne-carbamate cyclization. An experimental and theoretical study. Eur. J. Org. Chem. 1020-1027 (2015).
2014
230 L.R. Domingo, J.A. Sáez, Understanding the selectivity in the formation of δ-lactams vs β-lactams in the Staudinger reactions of chloro-cyan-ketene with unsaturated imines. An DFT study. RSC Adv, 4, 58559-58566 (2014).
228 L.R. Domingo, M.J. Aurell, P. Pérez. Understanding the Polar Mechanism of the Ene Reaction. A DFT Study. 12, 7581-7590 (2014)
227 L.R. Domingo,Why Diels-Alder reactions are non-concerted processes. J. Chil. Chem. Soc.59, 2615-2518 (2014)
225 H. Layeb, A. K. Nacereddine, A. Djerourou, L. R. Domingo. Understanding the domino retro [3+2] cycloaddition/cyclisation reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study. J. Mol. Model. 20:2347, 1-11 (2014).
224 L. R. Domingo, P. Pérez. A Quantum Chemical Topological Analysis of the C-C Bond Formation in Organic Reactions Involving Cationic Species. Phys. Chem. Chem. Phys. 16, 14108-14115 (2014).
223 L. R. Domingo, M. J. Aurell, J. A. Sáez, S. M. Mekelleche. Understanding the mechanism of the Povarov reaction. A DFT study. RSC Adv. 4, 16567-16577 (2014).
222 L. R. Domingo, M. J. Aurell, P. Pérez. A DFT analysis of the participation of TACs in zw-type [3+2] Cycloaddition Reactions. Tetrahedron 20, 4519-4525 (2014).
221 L. R. Domingo, S. R. Emamian. High reactivity of triazolinediones in polar reactions: a DFT study. Ind. J. Chem. 53, 940-948 (2014).
220 L. R. Domingo, M. J. Aurell, P. Pérez. The mechanism of ionic Diels-Alder reactions. A DFT study of the oxa-Povarov reaction. RSC Adv. 4, 16567-16577 (2014).
219 M. A. Fernández-Herrera, C. Zavala-Oseguera, J. L. Cabellos, J. Sandoval-Ramírez, L. R. Domingo, G. Merino. Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study. J. Mol. Model. 20:2207, 1-7 (2014).
218. Yepes, D.; Murray, J. S.; Pérez, P.; Domingo, L. R.; Politzer, P.; Jaque, P. Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions. Phys. Chem. Chem. Phys. 16, 6726-6734 (2014).
217 Emamian, S.R.; Domingo, L. R.; Tayyari, S. F. Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation model. J. Mol. Graph. Model. 49, 47-54 (2014).
215 Esseffar, M.; Jalal, R.; Aurell, M. J.; Domingo, L. R.. A DFT study of the domino reactions between N-heterocyclic carbenes, ketenimines and acetylene carboxylates yielding spiro-pyrroles. Comp. Theor. Chem. 1030, 25-32 (2014).224 L. R. Domingo, P. Pérez. A Quantum Chemical Topological Analysis of the C-C Bond Formation in Organic Reactions Involving Cationic Species. Phys. Chem. Chem. Phys. 16, 14108-14115 (2014).
223 L. R. Domingo, M. J. Aurell, J. A. Sáez, S. M. Mekelleche. Understanding the mechanism of the Povarov reaction. A DFT study. RSC Adv. 4, 16567-16577 (2014).
222 L. R. Domingo, M. J. Aurell, P. Pérez. A DFT analysis of the participation of TACs in zw-type [3+2] Cycloaddition Reactions. Tetrahedron 20, 4519-4525 (2014).
221 L. R. Domingo, S. R. Emamian. High reactivity of triazolinediones in polar reactions: a DFT study. Ind. J. Chem. 53, 940-948 (2014).
220 L. R. Domingo, M. J. Aurell, P. Pérez. The mechanism of ionic Diels-Alder reactions. A DFT study of the oxa-Povarov reaction. RSC Adv. 4, 16567-16577 (2014).
219 M. A. Fernández-Herrera, C. Zavala-Oseguera, J. L. Cabellos, J. Sandoval-Ramírez, L. R. Domingo, G. Merino. Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study. J. Mol. Model. 20:2207, 1-7 (2014).
218. Yepes, D.; Murray, J. S.; Pérez, P.; Domingo, L. R.; Politzer, P.; Jaque, P. Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions. Phys. Chem. Chem. Phys. 16, 6726-6734 (2014).
217 Emamian, S.R.; Domingo, L. R.; Tayyari, S. F. Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation model. J. Mol. Graph. Model. 49, 47-54 (2014).
216 Domingo, L .R.; Emamian, S. R. Understanding the Mechanisms of [3+2] Cycloaddition Reactions. The Pseudoradical versus the Zwitterionic Mechanism. Tetrahedron 70, 1267-1273 (2014).
214 Domingo, L. R.; Sáez, J. A.; Arnó,M. A DFT study on the NHC catalyzed Michael addition of enols to a,b-unsaturated acyl-azoliums. A base catalysed C-C bond-formation step. Org. Biomol. Chem. 12, 895-904 (2014).
2013
213 L.R. Domingo State of the Art of the Bonding Changes along the Diels-Alder
Reaction between Butadiene and Ethylene. Refuting the Pericyclic Mechanism. Organic
Chemistry: Current Research 2: 120. doi:10.4172/2161-0401.1000120 (2013).
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212 J. Soto-Delgado, J. A. Sáez, R. A. Tapia, L. R. Domingo. Theoretical Study on the Molecular Mechanism of the [5+2] vs [4+2] Cyclization Mediated by Lewis Acid in the Quinone System. Org. Biomol. Chem. 11, 8357-8365 (2013).
211 L. Rhyman, P. Ramasami, J. A. Joule, L. R. Domingo. A density functional theory study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate. Comp. Theor. Chem. 1025, 58-66 (2013).
210 G. Blay, L. R. Domingo, A. Monleón, M. C. Muñoz, J. R. Pedro. Synthesis of densely functionalized 5-halogen-1,3-oxazin-2-ones by halogen-mediated regioselective cyclization of N-Cbz-protected propargylic amines: A combined experimental and theoretical study. Chem. Eur. J. 19, 14852-14860 (2013).Download Open Access Review
212 J. Soto-Delgado, J. A. Sáez, R. A. Tapia, L. R. Domingo. Theoretical Study on the Molecular Mechanism of the [5+2] vs [4+2] Cyclization Mediated by Lewis Acid in the Quinone System. Org. Biomol. Chem. 11, 8357-8365 (2013).
211 L. Rhyman, P. Ramasami, J. A. Joule, L. R. Domingo. A density functional theory study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate. Comp. Theor. Chem. 1025, 58-66 (2013).
209 E. Chamorro, P. Pérez and L. R. Domingo. On the nature of Parr functions to predict the most reactive sites along organic polar reactions. Chem. Phys. Lett. 582. 141-143 (2013).
208 P. M. E. Mancini, C. D. Della Rosa, C. M. Ormachea, M. N. Kneeteman, and L. R. Domingo. Experimental and Theoretical Studies on Polar Diels-Alder Reactions of 1-Nitronaphathalene developed in Ionic Liquids.
207 Jornet, D.; Castillo, M. A.; Sabate, M. C.; Domingo, L. R.; Tormos, R.; Miranda, M.; Xanthone photosensitized detoxification of the veterinary anthelmintic fenbendasole. J. Photochem. Photobiol. A-Chem. 264, 34-40 (2013).
206 Domingo, L. R.; Pérez, P. Global and Local Reactivity Indices for Electrophilic/Nucleophilic Free Radicals. Org. Biomol. Chem. 11, 4350-4358 (2013).
205
Domingo,L.R.; Pérez, P.; Saez, J.A. Understanding the C-C bond formation
in polar reactions. An ELF analysis of the Friedel-Crafts reaction between
indoles and nitroolefins. RSC Advances 3,7520-7528 (2013).
204
Domingo,L.R.; Pérez, P. and Ortega, D. Why do five-membered heterocyclic
compounds sometimes not participate in polar Diels-Alder reactions?. Journal
Organic Chemistry 78, 2462-2471 (2013).
203
Domingo, L. R.; Sáez, J. A.; Joule, J. A.; Rhyman,L.; Ramasami, P. A DFT
St udy of the [3+2] versus [4+2] Cycloaddition Reactions of
1,5,6-Trimethyl-pyrazinium-3-olate with Methyl Methacrylate. Journal Organic
Chemistry 78. 1621-1629 (2013).
202
Domingo, Luis R., Perez, P.; Saez, J. A. Understanding the local
reactivity in polar organic reactions through electrophilic and nucleophilic
Parr functions. RSC Advances 3, 1486–1494, doi:10.1039/c2ra22886f (2013).
201
Domingo, Luis R., Perez, P.; Saez, J. A. Understanding the
regioselectivity in hetero Diels-Alder reactions. An ELF analysis of the
reaction between nitrosoethylene and 1-vinylpyrrolidine.Tetrahedron 69, 107-114
(2013).
200
Rhyman, L., Ramasami, P., Joule, J. A., Saez, J. A. and ; Domingo, L. R.
Understanding the formation of 3+2 and 2+4 cycloadducts in the Lewis acid
catalysed reaction between methyl glyoxylate oxime and cyclopentadiene: a
theoretical study. Rsc Advances 3, 447-457, doi:10.1039/c2ra22332e (2013).
2012
199
Soto-Delgado, J., Aizman, A., Contreras, R. and ; Domingo, L. R. On the
Catalytic Effect of Water in the Intramolecular Diels-Alder Reaction of Quinone
Systems: A Theoretical Study. Molecules 17, 13687-13703,
doi:10.3390/molecules171113687 (2012).
198
Sobhi, C., Nacereddine, A. K., Djerourou, A., Aurell, M. J. and ;
Domingo, L. R. The role of the trifluoromethyl group in reactivity and
selectivity in polar cycloaddition reactions. A DFT study. Tetrahedron 68,
8457-8462, doi:10.1016/j.tet.2012.07.085 (2012).
197
Rosa, C. D. D. et al. Polar Diels-Alder Reactions Developed in a Protic
Ionic Liquid: 3-Nitroindole as Dienophile. Theoretical Studies Using DFT
Methods. Letters in Organic Chemistry 9, 691-695 (2012).
196
Rhyman, L., Jhaumeer-Laulloo, S., Domingo, L. R., Joule, J. A. and ;
Ramasami, P. COMPUTATIONAL ASSESSMENT OF 1,3-DIPOLAR CYCLOADDITION OF NITRILE
OXIDES WITH ETHENE AND 60 FULLERENE. Heterocycles 84, 719-735,
doi:10.3987/com-11-s(p)46 (2012).
195
Rhyman, L. et al. Regio-and Stereoselectivity of the 1,3-Dipolar
Cycloaddition of Pyridinium-3-olates and Pyrazinium-3-olates with
MethylMethacrylate: A Density Functional Theory Exploration. Current Organic
Chemistry 16, 1711-1722 (2012).
194
Perez-Ruiz, R., Saez, J. A., Domingo, L. R., Jimenez, M. C. and ;
Miranda, M. A. Ring splitting of azetidin-2-ones via radical anions. Organic
and ; Biomolecular Chemistry 10, 7928-7932, doi:10.1039/c2ob26528a (2012).
193
Perez-Ruiz, R., Saez, J. A., Domingo, L. R., Jimenez, M. C. and ; Miranda,
M. A. Oxetane Ring Enlargement through Nucleophilic Trapping of Radical Cations
by Acetonitrile. Organic Letters 14, 5700-5703, doi:10.1021/ol302717s (2012).
192
Mancini, P. M. E. et al. Ionic liquids and microwave irradiation as
synergistic combination for polar Diels-Alder reactions using properly
substituted heterocycles as dienophiles. A DFT study related. Tetrahedron
Letters 53, 6508-6511, doi:10.1016/j.tetlet.2012.09.071 (2012).
191
Gonzalez-Navarrete, P., Domingo, L. R., Andres, J., Berski, S. and ;
Silvi, B. Electronic fluxes during diels-alder reactions involving
1,2-benzoquinones: mechanistic insights from the analysis of electron
localization function and catastrophe theory. Journal of Computational
Chemistry 33, 2400-2411, doi:10.1002/jcc.23085 (2012).
190
Domingo, L. R., Zaragoza , R. J., Saez,
J. A. and ; Arno, M. Understanding the Mechanism of the Intramolecular Stetter
Reaction. A DFT Study. Molecules 17, 1335-1353, doi:10.3390/molecules17021335
(2012).
189
Domingo, L. R., Saez, J. A. and ; Arno, M. An ELF analysis of the C-C
bond formation step in the N-heterocyclic carbene-catalyzedhydroacylation of
unactivated C-C double bonds. Rsc Advances 2, 7127-7134, doi:10.1039 c2ra21042h
(2012).
188
Domingo, L. R., Perez, P. and ; Saez, J. A. Origin of the synchronicity
in bond formation in polar Diels-Alder reactions: an ELF analysis of the
reaction between cyclopentadiene and tetracyanoethylene. Organic and ;
Biomolecular Chemistry 10, 3841-3851, doi:10.1039/c2ob25152c (2012).
187
Domingo, L. R., Perez, P., Aurell, M. J. and ; Saez, J. A. Understanding
the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the
Reaction of Nitroethylene with Dimethylvinylamine. Current Organic Chemistry
16, 2343-2351 (2012).
186
Domingo, L. R., Aurell, M. J., Perez, P. and ; Saez, J. A. Understanding
the origin of the asynchronicity in bond-formation in polar cycloaddition
reactions. A DFT study of the 1,3-dipolar cycloaddition reaction of carbonyl
ylides with 1,2-benzoquinones. Rsc Advances 2, 1334-1342,
doi:10.1039/c1ra00717c (2012).
185
Domingo, L. R., Aurell, M. J., Jalal, R. and ; Esseffar, M. A DFT study
of the role of Lewis acid catalysts in the mechanism of the 1,3-dipolar
cycloaddition of nitrile imines towards electron-deficient acryloyl
derivatives. Computational and Theoretical Chemistry 986, 6-13,
doi:10.1016/j.comptc.2012.01.035 (2012).
184
Chattaraj, P. K., Duley, S. and ; Domingo, L. R. Understanding local
electrophilicity/nucleophilicity activation through a single reactivity
difference index. Organic and ; Biomolecular Chemistry 10, 2855-2861,
doi:10.1039 c2ob06943a (2012).
183
Brasil, E. M. et al. Azo-hydrazo
conversion via 1,5 -hydrogen shifts. A combined experimental and
theoretical study. Tetrahedron 68, 6902-6907, doi:10.1016/j.tet.2012.06.013
(2012).
182 Bentabed-Ababsa, G. et
al. Experimental and theoretical study of the 3+2 cycloaddition of carbonyl
ylides with alkynes. Organic and ;Biomolecular Chemistry 10, 8434-8444,
doi:10.1039/c2ob26442k (2012).
181
Bartovsky, P., Domingo, L. R., Jornet, D., Tormos, R. and ; Miranda, M.
A. The triplet excited state of the bioactive compound
thiabendazole.Characterization and suitability as reporter for cyclodextrin
complexation. Chemical Physics Letters 525-26, 166-170,
doi:10.1016/j.cplett.2012.01.001 (2012).
180
Andres, J., Berski, S., Domingo, L. R. and ; Gonzalez-Navarrete, P.
Nature of the ring-closure process along the rearrangement of
octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the
electron localization function and catastrophe theory. Journal of Computational
Chemistry 33, 748-756, doi:10.1002/jcc.22898 (2012).
179
Alcaide, B. et al. Scandium-Catalyzed Preparation of Cytotoxic
3-Functionalized Quinolin-2-ones: Regioselective Ring Enlargement ofIsatins or
Imino Isatins. Chempluschem 77, 563-569, doi:10.1002 cplu.201200090 (2012).
2011
178
Zeghada, S. et al. A combined experimental and theoretical study of the
thermal cycloaddition of aryl azides with activated alkenes. Organic and ;
Biomolecular Chemistry 9, 4295-4305, doi:10.1039/c1ob05176h (2011).
177
Soto-Delgado, J., Aizman, A., Contreras, R. and ; Domingo, L. R. A DFT
Study of the Regioselectivity in Intramolecular Diels-Alder Reactions with
Formation of a Tricyclodecane Skeleton. Letters in Organic Chemistry 8,
125-131, doi:10.2174/157017811794697494 (2011).
176
Rhyman, L. et al. 1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and
N1-and C-methyl substituted pyrazinium-3-olates with methylacrylate: a density
functional theory study. Tetrahedron 67, 8383-8391, doi:10.1016
j.tet.2011.08.021 (2011).
175
Perez-Ruiz, R., Domingo, L. R., Jimenez, M. C. and ; Miranda, M. A.
Experimental and Theoretical Studies on the Radical-Cation-MediatedImino-Diels-Alder
Reaction. Organic Letters 13, 5116-5119, doi:10.1021 ol201984s (2011).
174
Domingo, L. R., Zaragoza , R. J. and ;
Arno, M. Understanding the cooperative NHC/LA catalysis for stereoselective
annulation reactions withhomoenolates. A DFT study. Organic and ; Biomolecular
Chemistry 9, 6616-6622, doi:10.1039/c1ob05609c (2011).
173
Domingo, L. R. and ; Saez, J. A. Understanding the Electronic
Reorganization along the Nonpolar 3+2 Cycloaddition Reactions of
CarbonylYlides. Journal of Organic Chemistry 76, 373-379, doi:10.1021/jo101367v
(2011).
172
Domingo, L. R., Perez-Ruiz, R., Arguello, J. E. and ; Miranda, M. A. DFT
Study on the Cycloreversion of Thietane Radical Cations. Journal of Physical
Chemistry A 115, 5443-5448, doi:10.1021/jp200177a (2011).
171
Domingo, L. R. and ; Perez, P. The nucleophilicity N index in organic
chemistry. Organic and ; Biomolecular Chemistry 9, 7168-7175,
doi:10.1039/c1ob05856h (2011).
170
Domingo, L. R. Hot Topic: Applications of Reactivity Indices based on
Density Functional Theory to the Study of Organic Reactions. The Case of the
Diels-Alder Reaction. Letters in Organic Chemistry 8, 81-81 (2011).
169
Benchouk, W., Mekelleche, S. M., Silvi, B., Aurell, M. J. and ; Domingo,
L. R. Understanding the kinetic solvent effects on the 1,3-dipolar
cycloaddition of benzonitrile N-oxide: a DFT study. Journal of Physical Organic
Chemistry 24, 611-618, doi:10.1002/poc.1858 (2011).
168
Andres, J., Berski, S., Domingo, L. R., Polo, V. and ; Silvi, B. Describing
the Molecular Mechanism of Organic Reactions by Using Topological Analysis of
Electronic Localization Function. Current Organic Chemistry 15, 3566-3575
(2011).
167
Alcaide, B. et al. Controlled Rearrangement of Lactam-Tethered Allenols
with Brominating Reagents: A Combined Experimental and Theoretical Study on
alpha-versus beta-Keto Lactam Formation. Chemistry-a European Journal 17,
11559-11566, doi:10.1002/chem.201101160 (2011).
2010
166
Viudes, V., Bartovsky, P., Domingo, L. R., Tormos, R. and ; Miranda, M.
A. Experimental and Theoretical (DFT) Characterization of the Excited States
and N-Centered Radical Species Derived from 2-Aminobenzimidazole, the Core
Substructure of a Family of Bioactive Compounds. Journal of Physical Chemistry B
114, 6608-6613, doi:10.1021/jp910970p (2010).
165
Soto-Delgado, J., Domingo, L. R. and ; Contreras, R. Quantitative
characterization of group electrophilicity and nucleophilicity
forintramolecular Diels-Alder reactions. Organic and ; Biomolecular Chemistry
8, 3678-3683, doi:10.1039/c004628k (2010).
164
Soto-Delgado, J., Aizman, A., Domingo, L. R. and ; Contreras, R.
Invariance of electrophilicity of independent fragments. Application
tointramolecular Diels-Alder reactions. Chemical Physics Letters 499, 272-277,
doi:10.1016 j.cplett.2010.09.068 (2010).
163
Rhyman, L. et al. The 1,3-dipolar cycloaddition of 1H-pyridinium-3-olate
and 1-methylpyridinium-3-olate with methyl acrylate a density functional theory
study. Tetrahedron 66, 9187-9193, doi:10.1016/j.tet.2010.09.071 (2010).
162
Jornet, D., Bartovsky, P., Domingo, L. R., Tormos, R. and ; Miranda, M.
A. Experimental and Theoretical Studies on the Mechanism of Photochemical
Hydrogen Transfer from 2-Aminobenzimidazole to n pi* and pi pi*Aromatic
Ketones. Journal of Physical Chemistry B 114, 11920-11926, doi:10.1021
jp1053327 (2010).
161
Font-Sanchis, E. et al. Alkoxy-styryl DCDHF fluorophores. Physical
Chemistry Chemical Physics 12, 7768-7771, doi:10.1039/c003752b (2010).
160
Domingo, L. R., Zaragoza , R. J. and ;
Arno, M. Understanding the mechanism of stereoselective synthesis of
cyclopentenes via N-heterocyclic carbene catalyzed reactions of enals with
enones. Organic and ; Biomolecular Chemistry 8, 4884-4891,
doi:10.1039/c0ob00088d (2010).
159
Domingo, L. R., Chamorro, E. and ; Perez, P. Understanding the mechanism
of non-polar Diels-Alder reactions. A comparative ELF analysis of concerted and
stepwise diradical mechanisms. Organic and ; Biomolecular Chemistry 8,
5495-5504, doi:10.1039/c0ob00563k (2010).
158
Domingo, L. R., Chamorro, E. and ; Perez, P. Understanding the High
Reactivity of the Azomethine Ylides in 3+2 Cycloaddition Reactions.Letters in
Organic Chemistry 7, 432-439 (2010).
157
Domingo, L. R., Aurell, M. J., Jalal, R. and ; Esseffar, M. A DFT study
of the role of the Mg complex formation on the mechanism of the 1,3-dipolar
cycloadditions of benzonitrile oxides with acryloylpyrazolidinone. Journal of
Molecular Structure-Theochem 942, 26-31, doi:10.1016j.theochem.2009.11.028
(2010).
156
Alcaide, B. et al. Ring Expansion versus Cyclization in
4-Oxoazetidine-2-carbaldehydes Catalyzed by Molecular Iodine: Experimental and
Theoretical Study in Concert. Advanced Synthesis and ; Catalysis 352,
1688-1700, doi:10.1002/adsc.201000171 (2010).
2009
155
Soto-Delgado, J., Domingo, L. R. and ; Contreras, R. Understanding the
influence of Lewis acids in the regioselectivity of the Diels-Alder reactions
of 2-methoxy-5-methyl-1,4-benzoquinone: A DFT study. Journal of Molecular
Structure-Theochem 902, 103-108, doi:10.1016/j.theochem.2009.02.025 (2009).
154
Soto-Delgado, J., Domingo, L. R., Araya-Maturana, R. and ; Contreras, R.
Understanding the stereo-and regioselectivities of the polar Diels-Alder
reactions between 2-acetyl-1,4-benzoquinone and methyl substituted
1,3-butadienes: a DFT study. Journal of Physical Organic Chemistry 22, 578-584,
doi:10.1002/poc.1473 (2009).
153
Perez, P., Domingo, L. R., Duque-Norena, M. and ; Chamorro, E. A
condensed-to-atom nucleophilicity index. An application to the director effects
on the electrophilic aromatic substitutions. Journal of Molecular
Structure-Theochem 895, 86-91, doi:10.1016/j.theochem.2008.10.014 (2009).
152
Esseffar, M. et al. Formation of pyrazol-1,3,4-thiadiazoles through
1,3-dipolar cycloadditions of 3-thioxo-1,2,4 -triazepin-5-one withnitrilimines:
an experimental and computational study. Journal of Physical Organic Chemistry
22, 31-41, doi:10.1002/poc.1421 (2009).
151
Domingo, L. R. and ; Saez, J. A. Understanding the mechanism of polar
Diels-Alder reactions. Organic and ; Biomolecular Chemistry 7, 3576-3583,
doi:10.1039/b909611f (2009).
150
Domingo, L. R., Picher, M. T. and ; Saez, J. A. Toward an Understanding
of the Unexpected Regioselective Hetero-Diels-Alder Reactions of Asymmetric
Tetrazines with Electron-Rich Ethylenes: A DFT Study. Journal of Organic
Chemistry 74, 2726-2735, doi:10.1021/jo802822u (2009).
149
Domingo, L. R., Perez-Ruiz, R., Arguello, J. E. and ; Miranda, M. A. DFT
Study on the Molecular Mechanism of the 4+2 Cycloaddition between
Thiobenzophenone and Arylalkenes via Radical Cations. Journal of Physical
Chemistry A 113, 5718-5722, doi:10.1021/jp900486e (2009).
148
Domingo, L. R., Chamorro, E. and ; Perez, P. An Analysis of the
Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Benzonitrile
N-Oxides Based on Global and Local Electrophilicity and Nucleophilicity
Indices. European Journal of Organic Chemistry, 3036-3044,
doi:10.1002/ejoc.200900213 (2009).
147
Domingo, L. R., Aurell, M. J. and ; Arno, M. Understanding the mechanism
of the N-heterocyclic carbene-catalyzed ring-expansion of 4-formyl-beta-lactams
to succinimide derivatives. Tetrahedron 65, 3432-3440, doi:10.1016
j.tet.2009.02.030 (2009).
146
Domingo, L. R., Arno, M. and ; Saez, J. A. DFT Study of the Molecular
Mechanism of Lewis Acid Induced 4+3 Cycloadditions of 2-Alkylacroleins with
Cyclopentadiene. Journal of Organic Chemistry 74, 5934-5940,
doi:10.1021/jo900889q (2009).
145
Bentabed-Ababsa, G. et al. A Combined Experimental and Theoretical Study
of the Polar 3+2 Cycloaddition of Electrophilically Activated Carbonyl Ylides
with Aldehydes and Imines. Journal of Organic Chemistry 74, 2120-2133,
doi:10.1021/jo8027104 (2009).
144
Benchouk, W., Mekelleche, S. M., Aurell, M. J. and ; Domingo, L. R.
Understanding the regio-and chemoselective polar 3+2 cycloaddition of the Padwa
carbonyl ylides with alpha-methylene ketones. A DFT study. Tetrahedron 65,
4644-4651, doi:10.1016/j.tet.2009.04.033 (2009).
2008
143
Polo, V., Andres, J., Berskit, S., Domingo, L. R. and ; Silvi, B.
Understanding reaction mechanisms in organic chemistry from catastrophe theory
applied to the electron localization function topology. Journal of Physical
Chemistry A 112, 7128-7136, doi:10.1021/jp801429m (2008).
142
Jaramillo, P., Domingo, L. R., Chamorro, E. and ; Perez, P. A further
exploration of a nucleophilicity index based on the gas-phase ionization
potentials. Journal of Molecular Structure-Theochem 865, 68-72, doi:10.1016
j.theochem.2008.06.022 (2008).
141
Esseffar, M., El Messaoudi, M., Jalala, R., Domingo, L. R. and ; Aurell,
M. J. A combined experimental and theoretical study of the alkylation of
3,5-dithioxo-1,2,4 triazepines. Journal of Physical Organic Chemistry 21,
457-463, doi:10.1002/poc.1348 (2008).
140
Domingo, L. R., Saez, J. A., Zaragoza, R. J. and ; Arno, M.
Understanding the Participation of Quadricyclane as Nucleophile in Polar 2
sigma+2 sigma+2 pi Cycloadditions toward Electrophilic pi Molecules. Journal of
Organic Chemistry 73, 8791-8799, doi:10.1021/jo801575g (2008).
139
Domingo, L. R., Gil, S., Parra, M. and ; Segura ,
J. Unusual regioselectivity in the opening of epoxides by carboxylic acid
enediolates. Molecules 13, 1303-1311, doi:10.3390/molecules13061303 (2008).
138
Domingo, L. R., Chamorro, E. and ; Perez, P. An understanding of the
electrophilic/nucleophilic behavior of electro-deficient 2,3-disubstituted
1,3-butadienes in polar Diels-Alder reactions. A density functional theory study.
Journal of Physical Chemistry A 112, 4046-4053, doi:10.1021 jp711704m (2008).
137
Domingo, L. R., Chamorro, E. and ; Perez, P. Understanding the
reactivity of captodative ethylenes in polar cycloaddition reactions. A
theoretical study. Journal of Organic Chemistry 73, 4615-4624,
doi:10.1021/jo800572a (2008).
136
Domingo, L. R., Aurell, M. J., Kneeteman, M. N. and ; Mancini, P. M.
Mechanistic details of the domino reaction of nitronaphthalenes with the
electron-rich dienes. A DFT study. Journal of Molecular Structure-Theochem 853,
68-76, doi:10.1016/j.theochem.2007.12.004 (2008).
135
Blay, G., Domingo, L. R., Hernandez-Olmos, V. and ; Pedro, J. R. New
highly asymmetric henry reaction catalyzed by Cu(II) and a C(1)-Symmetric
aminopyridine ligand, and its application to the synthesis of miconazole.
Chemistry-a European Journal 14, 4725-4730, doi:10.1002/chem.200800069 (2008).
134
Bentabed-Ababsa, G. et al. Polar 3+2 cycloaddition of ketones with
electrophilically activated carbonyl ylides. Synthesis of spirocyclicdioxolane
indolinones. Organic and ; Biomolecular Chemistry 6, 3144-3157, doi:10.1039
b804856h (2008).
2007
133
Domingo, L. R., Saez, J. A. and ; Perez, P. A comparative analysis of
the electrophilicity of organic molecules between the computed IPsand EAs and
the HOMO and LUMO energies. Chemical Physics Letters 438, 341-345,
doi:10.1016/j.cplett.2007.03.023 (2007).
132
Domingo, L. R., Benchouk, W. and ; Mekelleche, S. M. Understanding the
role of the Lewis acid catalyst on the 1,3-dipolar cycloaddition of
N-benzylideneaniline N-oxide with acrolein: a DFT study. Tetrahedron 63,
4464-4471, doi:10.1016/j.tet.2007.03.064 (2007).
131
Domingo, L. R., Aurell, M. J., Arno , M.
and ; Saez, J. A. Toward an understanding of the acceleration of diels-alder
reactions by a pseudo-intramolecular process achieved by molecular recognition.
A DFT study. Journal of Organic Chemistry 72, 4220-4227, doi:10.1021/jo070373j
(2007).
130
Domingo, L. R., Aurell, M. J., Arno , M.
and ; Saez, J. A. Toward an understanding of the 1,3-dipolar cycloaddition
between diphenylnitroneand a maleimide : bisamide complex. A DFT analysis of
the reactivity of symmetrically substituted dipolarophiles. Journal of
Molecular Structure-Theochem 811, 125-133, doi:10.1016/j.theochem.2006.12.051
(2007).
129
Clares, M. P. et al. A bibracchial lariat aza-crown ether as an abiotic
catalyst of malonic acid enolization. New Journal of Chemistry 31, 2065-2070,
doi:10.1039/b618787k (2007).
128
Azzouzi, S. et al. Experimental and theoretical push-pull chemo-and
regioselectivity in 1,3-dipolar cycloaddition reactions: The case of
benzotriazepin-5-one with mesitylnitrile oxide. Journal of Physical Organic
Chemistry 20, 245-254, doi:10.1002/poc.1145 (2007).
127
Arno, M., Zaragoza , R. J. and ;
Domingo, L. R. A DFT study of the asymmetric
(S)-5-(pyrrolidin-2-yl)-1H-tetrazole catalyzed Michael addition of carbonyl
compounds to nitroalkenes. Tetrahedron-Asymmetry 18, 157-164,
doi:10.1016/j.tetasy.2007.01.011 (2007).
126
Abad, S. et al. Triplet reactivity and regio-/stereoselectivity in the
macrocyclization of diastereomeric ketoprofen-quencher conjugates via remote
hydrogen abstractions. Journal of the American Chemical Society 129, 7407-7420,
doi:10.1021/ja0712827 (2007).
2006
125
Polo, V., Domingo, L. R. and ; Andres, J. Better understanding of the
ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical
study based on the electron localization function. Journal of Organic Chemistry
71, 754-762, doi:10.1021/jo052117h (2006).
124
Leo, E. A., Domingo, L. R., Miranda, M. A. and ; Tormos, R.
Photogeneration and reactivity of 1,n-diphenyl-1,n-azabiradicals. Journal of
Organic Chemistry 71, 4439-4444, doi:10.1021/jo0601967 (2006).
123
Jaramillo, P., Domingo, L. R. and ; Perez, P. Towards an intrinsic
nucleofugality scale: The leaving group (LG) ability in CH(3)LG model system.
Chemical Physics Letters 420, 95-99, doi:10.1016/j.cplett.2005.12.047 (2006).
122
Gonzalez-Bejar, M., Stiriba, S. E., Domingo, L. R., Perez-Prieto, J. and
; Miranda, M. A. Mechanism of triplet photosensitized Diels-Alder reaction
between indoles and cyclohexadienes: Theoretical support for an adiabatic
pathway. Journal of Organic Chemistry 71, 6932-6941, doi:10.1021 jo061078m
(2006).
121
Domingo, L. R., Saez, J. A., Palmucci, C., Sepulveda-Arques, J. and ;
Gonzalez-Rosende, M. E. A DFT study for the formation of imidazo1,2-c
pyrimidines through an intramolecular Michael addition. Tetrahedron 62,
10408-10416, doi:10.1016/j.tet.2006.08.066 (2006).
120
Domingo, L. R., Picher, M. T., Arroyo, P. and ; Saez, J. A. 1,3-dipolar
cycloadditions of electrophilically activated benzonitrile N-oxides. Polar
cycloaddition versus oxime formation. Journal of Organic Chemistry 71,
9319-9330, doi:10.1021/jo0613986 (2006).
119
Domingo, L. R., Picher, M. T. and ; Arroyo, P. Towards an understanding
of the polar Diels-Alder reactions of nitrosoalkenes with enamines: A
theoretical study. European Journal of Organic Chemistry, 2570-2580,
doi:10.1002 ejoc.200500978 (2006).
118
Domingo, L. R. and ; Perez-Prieto, J. Exploring two-state reaction
pathways in the photodimerization of cyclohexadiene. Chemphyschem 7, 614-618,
doi:10.1002/cphc.200500431 (2006).
117
Domingo, L. R., Perez, P. and ; Contreras, R. pi-Strain-induced
electrophilicity in small cycloalkynes: A DFT analysis of the polar
cycloaddition of cyclopentyne towards enol ethers. European Journal of Organic
Chemistry, 498-506, doi:10.1002/ejoc.200500466 (2006).
116
Domingo, L. R., Arno , M., Merino, P.
and ; Tejero, T. A DFT study of the molecular mechanisms of the nucleophilic
addition of ester-derived lithium enolates and silyl ketene acetals to
nitrones: Effects of the Lewis acid catalyst. European Journal of Organic
Chemistry, 3464-3472, doi:10.1002 ejoc.200600105 (2006).
115
Castro, E. A. et al. Experimental and theoretical study on the
substitution reactions of aryl 2,4-dinitrophenyl carbonates with
quinuclidines.Tetrahedron 62, 2555-2562, doi:10.1016/j.tet.2005.12.044 (2006).
114
Camps, P. et al. Highly diastereoselective one-pot synthesis of
spiro{cyclopenta a indene-2,2 '-indene}diones from 1-indanones and aromatic
aldehydes. Journal of Organic Chemistry 71, 3464-3471, doi:10.1021/jo0600095
(2006).
113
Berski, S., Andres, J., Silvi, B. and ; Domingo, L. R. New findings on
the Diels-Alder reactions. An analysis based on the bonding evolution theory.
Journal of Physical Chemistry A 110, 13939-13947, doi:10.1021/jp068071t (2006).
112
Alves, C. N., Carneiro, A. S., Andres, J. and ; Domingo, L. R. A DFT
study of the Diels-Alder reaction between methyl acrolein derivatives and
cyclopentadiene. Understanding the effects of Lewis acids catalysts based on
sulfur containing boron heterocycles. Tetrahedron 62, 5502-5509,
doi:10.1016/j.tet.2006.03.037 (2006).
2005
111
Zaragoza , R. J., Aurell, M. J. and ;
Domingo, L. R. The role of the transfer group in the intramolecular 5+2
cycloadditions of substituted beta-hydroxy-gamma-pyrones: a DFT analysis.
Journal of Physical Organic Chemistry 18, 610-615, doi:10.1002/poc.910 (2005).
110
Saez, J. A., Arno , M. and ; Domingo, L.
R. Lewis acid induced 4+3 cycloadditions of 2-silyloxyacroleins. Insights on
the mechanism from a DFT analysis. Tetrahedron 61, 7538-7545,
doi:10.1016/j.tet.2005.05.067 (2005).
109
Polo, V., Domingo, L. R. and ; Andres, J. Toward an understanding of the
catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder
reaction between acetone and butadiene derivative. Journal of Physical
Chemistry A 109, 10438-10444, doi:10.1021/jp054048a (2005).
108
Leo, E. A., Tormos, R., Monti, S., Domingo, L. R. and ; Miranda, M. A.
Intramolecular NH/pi complexes of 2-allylaniline derivatives in the ground and
excited states. Journal of Physical Chemistry A 109, 1758-1763, doi:10.1021
jp046031o (2005).
107
Izquierdo, M. A., Domingo, L. R. and ; Miranda, M. A. Theoretical
calculations on the cycloreversion of oxetane radical cations. Journal of
Physical Chemistry A 109, 2602-2607, doi:10.1021/jp045832o (2005).
106
Domingo, L. R., Perez, P. and ; Contreras, R. A DFT analysis of the
strain-induced regioselective 2+2 cycloaddition of benzyne possessing fused
four-membered ring. Letters in Organic Chemistry 2, 68-73, doi:10.2174
1570178053399958 (2005).
104
Contreras, R., Andres, J., Domingo, L. R., Castillo, R. and ; Perez, P.
Effect of electron-withdrawing substituents on the electrophilicity of carbonyl
carbons. Tetrahedron 61, 417-422, doi:10.1016/j.tet.2004.10.085 (2005).
103
Castillo, R., Andres, J. and ; Domingo, L. R. Lewis acid mediated domino
reaction between 2-cyclohexenone and methyl azide -A DFT study. European
Journal of Organic Chemistry, 4705-4709, doi:10.1002 ejoc.200500223 (2005).
102
Azzouzi, S. et al. High chemoselectivity of C=S dipolarophile in
1,3-dipolar cycloaddition of nitrilimines and 1,1,4-triazepin-5-one
derivatives: experimental, theoretical and X-ray study. Journal of Physical
Organic Chemistry 18, 522-528, doi:10.1002/poc.892 (2005).
101
Arroyo, P., Picher, M. T., Domingo, L. R. and ; Terrier, F. A DFT study
of the polar Diels-Alder reaction between 4-aza-6-nitrobenzofuroxan and
cyclopentadiene. Tetrahedron 61, 7359-7365, doi:10.1016/j.tet.2005.05.080
(2005).
100
Arno, M., Zaragoza , R. J. and ;
Domingo, L. R. Density functional theory study of the
5-pyrrolidin-2-yltetrazole-catalyzed aldol reaction. Tetrahedron-Asymmetry 16,
2764-2770, doi:10.1016/j.tetasy.2005.06.034 (2005).
99
Arno, M., Zaragoza, R. J. and ;
Domingo, L. R. Lewis acid induced 2+2 cycloadditions of silyl enol ethers with
alpha,beta-unsaturated esters: A DFT analysis. European Journal of Organic
Chemistry, 3973-3979, doi:10.1002 ejoc.200500188 (2005).
2004
98
Perez-Prieto, J., Stiriba, S. E.,
Gonzalez-Bejar, M., Domingo, L. R. and ; Miranda, M. A. Diels-alder reaction
between indoles andcyclohexadienes photocatalyzed by pi,pi* aromatic ketones.
Organic Letters 6, 3905-3908, doi:10.1021/ol048520c (2004).
97
Perez-Prieto, J. et al.
Geometrical effects on the intramolecular quenching of pi,pi * aromatic ketones
by phenols and indoles. Journal of Organic Chemistry 69, 8618-8625,
doi:10.1021/jo048973v (2004).
96
Hamdach, A. et al. Novel examples
of the N-methyl effect on cyclisations of N-Boc derivatives of amino alcohols.
A theoretical study.Tetrahedron 60, 12067-12073, doi:10.1016/j.tet.2004.10.038
(2004).
95
Domingo, L. R. and ; Picher, M.
T. A DFT study of the Huisgen 1,3-dipolar cycloaddition between hindered
thiocarbonyl ylides andtetracyanoethylene. Tetrahedron 60, 5053-5058,
doi:10.1016/j.tet.2004.04.024 (2004).
94
Domingo, L. R., Perez, P. and ;
Contreras, R. Reactivity of the carbon-carbon double bond towards nucleophilic
additions. A DFT analysis.Tetrahedron 60, 6585-6591,
doi:10.1016/j.tet.2004.06.003 (2004).
93
Domingo, L. R. Why do
electron-deficient dienes react rapidly in diels-alder reactions with
electron-deficient ethylenes? A density functional theory analysis. European
Journal of Organic Chemistry, 4788-4793, doi:10.1002 ejoc.20040522 (2004).
92
Aurell, M. J., Domingo, L. R.,
Perez, P. and ; Contreras, R. A theoretical study on the regioselectivity of
1,3-dipolar cycloadditions using DFT-based reactivity indexes. Tetrahedron 60,
11503-11509, doi:10.1016 j.tet.2004.09.057 (2004).
91
Arroyo, P., Picher, M. T. and ;
Domingo, L. R. The domino reaction between 4,6-dinitrobenzofuroxan and
cyclopentadiene. Insights on the nature of the molecular mechanism. Journal of
Molecular Structure-Theochem 709, 45-52, doi:10.1016/j.theochem.2003.10.072
(2004).
90
Arno, M., Zaragoza ,
R. J. and ; Domingo, L. R. The nucleophilic addition of nitrones to carbonyl
compounds: insights on the nature of the mechanism of the L-proline induced
asymmetric reaction from a DFT analysis. Tetrahedron-Asymmetry 15, 1541-1549,
doi:10.1016/j.tetasy.2004.03.031 (2004).
89
Arno, M., Picher, M. T., Domingo,
L. R. and ; Andres, J. Understanding the nature of the molecular mechanisms
associated with the competitive Lewis acid catalyzed 4+2 and 4+3 cycloadditions
between arylidenoxazolone systems and cyclopentadiene: A DFT analysis.Chemistry-a
European Journal 10, 4742-4749, doi:10.1002/chem.200400277 (2004).
2003
88
Testa, L. et al. Experimental and
theoretical investigations for the regio and stereoselective transformation of
trans 1,2,3-trisubstitutedaziridines into trans oxazolidin-2-ones. Tetrahedron
59, 677-683, doi:10.1016s0040-4020(02)01565-x (2003).
87
Saez, J. A., Arno ,
M. and ; Domingo, L. R. Lewis acid-catalyzed 4+3 cycloaddition of 2-(trimethyl
silyloxy)acrolein with furan. Insight on the nature of the mechanism from a DFT
analysis. Organic Letters 5, 4117-4120, doi:10.1021/ol035652h (2003).
86
Saez, J. A., Arno, M. and ;
Domingo, L. R. A DFT study for the regioselective 1,3-dipolar cycloadditions of
nitrile N-oxides towardalkynylboronates. Tetrahedron 59, 9167-9171,
doi:10.1016/j.tet.2003.09.050 (2003).
85
Pischel, U., Abad, S., Domingo,
L. R., Bosca, F. and ; Miranda, M. A. Diastereomeric differentiation in the
quenching of excited states by hydrogen donors. Angewandte Chemie-International
Edition 42, 2531-2534, doi:10.1002/anie.200250442 (2003).
84
Perez-Prieto, J. et al.
Photoreaction between 2-benzoylthiophene and phenol or indole. Journal of
Organic Chemistry 68, 5104-5113, doi:10.1021 jo034225e (2003).
83
Perez, P., Domingo, L. R.,
Aurell, A. J. and ; Contreras, R. Quantitative characterization of the global
electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition
reactions. Tetrahedron 59, 3117-3125, doi:10.1016/s0040-4020(03)00374-0 (2003).
82
Leo, E. A. et al. Photogeneration of o-quinone
methides from o-cycloalkenylphenols. Journal of Organic Chemistry 68,
9643-9647, doi:10.1021/jo034918v (2003).
81
Domingo, L. R., Zaragoza ,
R. J. and ; Williams, R. M. Studies on the biosynthesis of paraherquamide A and
VM99955. A theoretical study ofintramolecular Diels-Alder cycloaddition.
Journal of Organic Chemistry 68, 2895-2902, doi:10.1021/jo020564g (2003).
80
Domingo, L. R., Perez, P. and ;
Contreras, R. Electronic contributions to the sigma(p) parameter of the Hammett
equation. Journal of Organic Chemistry 68, 6060-6062, doi:10.1021/jo030072j
(2003).
79
Domingo, L. R., Gil, S., Parra,
M., Saez, J. A. and ; Torres, M. Experimental and theoretical investigations
for the tandem alkvlation-isomerization reactions between unsaturated
carboxylic acids and allyl halides. Tetrahedron 59, 6233-6239,
doi:10.1016/s0040-4020(03)01028-7 (2003).
78
Domingo, L. R., Aurell, M. J.,
Perez, P. and ; Contreras, R. Origin of the synchronicity on the transition
structures of polar Diels-Alder reactions. Are these reactions 4+2 processes?
Journal of Organic Chemistry 68, 3884-3890, doi:10.1021/jo020714n (2003).
77
Domingo, L. R. and ; Andres, J.
Enhancing reactivity of carbonyl compounds via hydrogen-bond formation. A DFT
study of the hetero-Diels-Alder reaction between butadiene derivative and
acetone in chloroform. Journal of Organic Chemistry 68, 8662-8668,
doi:10.1021/jo030156s (2003).
76
Berski, S., Andres, J., Silvi, B.
and ; Domingo, L. R. The joint use of catastrophe theory and electron
localization function to characterize molecular mechanisms. A density
functional study of the Diels-Alder reaction between ethylene and
1,3-butadiene. Journal of Physical Chemistry A 107, 6014-6024,
doi:10.1021/jp030272z (2003).
75
Arno ,
M. and ; Domingo, L. R. Theozyme for antibody aldolases. Characterization of
the transition-state analogue. Organic and ; BiomolecularChemistry 1, 637-643,
doi:10.1039/b209636f (2003).
2002
74
Domingo, L. R., Aurell, M. J., Perez,
P. and ; Contreras, R. Quantitative characterization of the global
electrophilicity power of common dienedienophile pairs in Diels-Alder
reactions. Tetrahedron 58, 4417-4423, doi:10.1016/s0040-4020(02)00410-6 (2002).
73
Domingo, L. R., Aurell, M. J.,
Perez, P. and ; Contreras, R. Quantitative characterization of the local
electrophilicity of organic molecules.Understanding the regioselectivity on
Diels-Alder reactions. Journal of Physical Chemistry A 106, 6871-6875,
doi:10.1021/jp020715j (2002).
72
Domingo, L. R. and ; Aurell, M.
J. Density functional theory study of the cycloaddition reaction of furan
derivatives with masked o-benzoquinones. Does the furan act as a dienophile in
the cycloaddition reaction? Journal of Organic Chemistry 67, 959-965,
doi:10.1021/jo011003c (2002).
71
Domingo, L. R., Asensio, A. and ;
Arroyo, P. Density functional theory study of the Lewis acid-catalyzed
Diels-Alder reaction of nitroalkeneswith vinyl ethers using aluminum
derivatives. Journal of Physical Organic Chemistry 15, 660-666,
doi:10.1002/poc.529 (2002).
70
Domingo, L. R., Arno ,
M., Contreras, R. and ; Perez, P. Density functional theory study for the
cycloaddition of 1,3-butadienes with dimethylacetylenedicarboxylate. Polar
stepwise vs concerted mechanisms. Journal of Physical Chemistry A 106, 952-961,
doi:10.1021/jp012603i (2002).
69
Domingo, L. R., Andres, J. and ;
Alves, C. N. A DFT study of the molecular mechanisms of the Diels-Alder
reaction between cyclopentadieneand 3-phenyl-1-(2-pyridyl)-2-propen-1-one -Role
of the Zn2+ Lewis acid catalyst and water solvent. European Journal of Organic
Chemistry, 2557-2564 (2002).
68
Domingo, L. R. A density
functional theory study for the Diels-Alder reaction between
N-acyl-1-aza-1,3-butadienes and vinylamines. Lewis acid catalyst and solvent
effects. Tetrahedron 58, 3765-3774, doi:10.1016 s0040-4020(02)00326-5 (2002).
67
Arno ,
M. and ; Domingo, L. R. Density functional theory study of the mechanism of the
proline-catalyzed intermolecular aldol reaction. Theoretical Chemistry Accounts
108, 232-239, doi:10.1007/s00214-002-0381-7 (2002).
66
Alves, C. N. et al. An AMI
theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism
of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and
cyclopentadiene. Tetrahedron 58, 2695-2700, doi:10.1016/s0040-4020(02)00072-8
(2002).
2001
65
Domingo, L. R. and ; Zaragoza , R. J. A theoretical study of the selectivity
for the domino 5+2 / 4+2 cycloadditions of gamma-pyrones bearing tethered
alkenes with substituted 1,3-butadienes. Tetrahedron 57, 5597-5606,
doi:10.1016/s0040-4020(01)00464-1 (2001).
64
Domingo, L. R., Oliva, M. and ;
Andres, J. A PM3 study of the molecular mechanism for the cycloaddition between
cyclopentadiene andprotonated pyridine-imine derivatives. Journal of Molecular
Structure-Theochem 544, 79-90, doi:10.1016/s0166-1280(01)00370-0 (2001).
63
Domingo, L. R., Oliva, M. and ;
Andres, J. A theoretical study of the reaction between cyclopentadiene and
protonated imine derivatives: A shift from a concerted to a stepwise molecular
mechanism. Journal of Organic Chemistry 66, 6151-6157, doi:10.1021/jo0015422
(2001).
62
Domingo, L. R. and ; Aurell, M.
J. Theoretical study on the mechanism of the domino reactions of tertiary
alpha-cyano-enamines and dimethylacetylenedicarboxylate. Tetrahedron 57,
169-177, doi:10.1016s0040-4020(00)00989-3 (2001).
61
Domingo, L. R. A theoretical
study of the molecular mechanism of the reaction between
N,N-dimethylmethyleneammonium cation andcyclopentadiene. Journal of Organic
Chemistry 66, 3211-3214, doi:10.1021 jo001332p (2001).
60
Chuchani, G., Rotinov, A.,
Andres, J., Domingo, L. R. and ; Safont, V. S. A combined experimental and
theoretical study of the homogeneous, unimolecular decomposition kinetics of
3-chloropivalic acid in the gas phase. Journal of Physical Chemistry A 105,
1869-1875, doi:10.1021/jp003560t (2001).
59
Arno ,
M. and ; Domingo, L. R. Using theozymes for designing transition-state analogs
for the intramolecular aldol reaction of delta-diketones. International Journal
of Quantum Chemistry 83, 338-347, doi:10.1002/qua.1070 (2001).
2000
58
Domingo, L. R. and ; Zaragoza, R.
J. Toward an understanding of the mechanisms of the intramolecular 5+2
cycloaddition reaction of gamma-pyrones bearing tethered alkenes. A theoretical
study. Journal of Organic Chemistry 65, 5480-5486, doi:10.1021/jo000061f
(2000).
57
Domingo, L. R., Picher, M. T. and
; Andres, J. Toward an understanding of the selectivity in domino reactions. A
DFT study of the reaction between acetylenedicarboxylic acid and
1,3-bis(2-furyl) propane. Journal of Organic Chemistry 65, 3473-3477,
doi:10.1021/jo000030k (2000).
56
Domingo, L. R. and ; Asensio, A.
A DFT study of the domino inter 4+2 /intra 3+2 cycloaddition reactions of
nitroalkenes with enol ethers. Journal of Organic Chemistry 65, 1076-1083,
doi:10.1021/jo991507z (2000).
55 Domingo, L. R. Theoretical study of
1,3-dipolar cycloaddition reactions with inverse electron demand -A DFT study
of the Lewis acid catalyst and solvent effects in the reaction of nitrones with
vinyl ethers. European Journal of Organic Chemistry, 2265-2272 (2000).
54
Domingo, L. R. A density
functional theory study of the chemoselectivity and regioselectivity of the
domino cycloaddition reactions ofnitroalkenes with substituted alkenes.
Theoretical Chemistry Accounts 104, 240-246, doi:10.1007/s002140000131 (2000).
53
Carda, M. et al. Stereoselective
1,3-dipolar cycloadditions of a chiral nitrone derived from erythrulose. An
experimental and DFT theoretical study. Journal of Organic Chemistry 65,
7000-7009, doi:10.1021/jo0009651 (2000).
52
Asensio, G. et al. First
synthesis of the chiral mixed O/S ligands, 1,2-sulfinyl thiols: application as
chiral proton sources in enantioselectiveprotonations of enolates.
Tetrahedron-Asymmetry 11, 3481-3493, doi:10.1016 s0957-4166(00)00330-x (2000).
1999
51
Rotinov, A., Chuchani, G.,
Andres, J., Domingo, L. R. and ; Safont, V. S. A combined experimental and
theoretical study of the unimolecularelimination kinetics of 2-alkoxypropionic
acids in the gas phase. Chemical Physics 246, 1-12,
doi:10.1016/s0301-0104(99)00137-8 (1999).
50
Oliva, M. et al. Theoretical
study of the molecular mechanism of the domino pathways for squarate ester
sequential reactions. Journal of Physical Organic Chemistry 12, 61-68,
doi:10.1002 (sici)1099-1395(199901)12:1<61::aid-poc93>3.0.co;2-5 (1999).
49 Gonzalez-Rosende, M. E. et al. Domino
reaction between 2-acylfurans and diethyl azodicarboxylate: a combined
experimental, theoretical, X-ray and dynamic NMR study. Journal of the Chemical
Society-Perkin Transactions 2, 73-79, doi:10.1039/a806628k (1999).
48
Domingo, L. R., Picher, M. T.,
Safont, V. S., Andres, J. and ; Chuchani, G. Theoretical study of the
mechanisms for the alkoxyacetic acids decomposition. Journal of Physical
Chemistry A 103, 3935-3943, doi:10.1021/jp984225w (1999).
47
Domingo, L. R., Picher, M. T. and
; Aurell, M. J. A DFT characterization of the mechanism for the cycloaddition
reaction between 2-methylfuran and acetylenedicarboxylic acid. Journal of
Physical Chemistry A 103, 11425-11430, doi:10.1021/jp992579x (1999).
46
Domingo, L. R., Picher, M. T.,
Andres, J. and ; Oliva, M. Theoretical study on the molecular mechanism of the
domino cycloadditions betweendimethyl acetylenedicarboxylate and
naphthaleno-and anthracenofuranophane. Journal of Organic Chemistry 64,
3026-3033, doi:10.1021/jo981442k (1999).
45
Domingo, L. R., Picher, M. T. and
; Andres, J. PM3 study of the domino reaction of nitroalkenes with silyl enol
ethers. Journal of Physical Organic Chemistry 12, 24-30, doi:10.1002
(sici)1099-1395(199901)12:1<24::aid-poc94>3.0.co;2-b (1999).
44
Domingo, L. R., Arno ,
M. and ; Andres, J. Influence of reactant polarity on the course of the
inverse-electron-demand Diels-Alder reaction. A DFT study of regio-and
stereoselectivity, presence of Lewis acid catalyst, and inclusion of solvent effects
in the reaction between nitroetheneand substituted ethenes. Journal of Organic
Chemistry 64, 5867-5875, doi:10.1021/jo990331y (1999).
43
Domingo, L. R. Theoretical study
of the 1,3-dipolar cycloaddition reactions of azomethine ylides. A DFT study of
reaction betweentrifluoromethyl thiomethyl azomethine ylide and acronitrile.
Journal of Organic Chemistry 64, 3922-3929, doi:10.1021/jo9822683 (1999).
42
Contreras, R., Domingo, L. R.,
Andres, J., Perez, P. and ; Tapia, O. Nonlocal (pair site) reactivity from
second-order static density response function: Gas-and solution-phase
reactivity of the acetaldehyde enolate as a test case. Journal of Physical
Chemistry A 103, 1367-1375, doi:10.1021/jp982801i (1999).
41
Aurell, M. J., Domingo, L. R.,
Mestres, R., Munoz, E. and ; Zaragoza , R. J.
Conjugate addition of organolithium reagents to alpha,beta-unsaturated
carboxylic acids. Tetrahedron 55, 815-830, doi:10.1016 s0040-4020(98)01073-4
(1999).
40
Arno ,
M., Domingo, L. R. and ; Andres, J. Designing a transition state analogue for
the disfavored intramolecular Michael addition of 2-(2-hydroxyethyl) acrylate
esters. Journal of Organic Chemistry 64, 9164-9169, doi:10.1021 jo991117c
(1999).
1998
39
Safont, V. S. et al. A
theoretical study of the addition of CH3MgCl to chiral alpha-alkoxy carbonyl
compounds. Theochem-Journal of Molecular Structure 426, 263-275,
doi:10.1016/s0166-1280(97)00328-x (1998).
38
Safont, V. S., Andres, J. and ;
Domingo, L. R. A theoretical study on the decomposition mechanism of
beta-propiolactone and beta-butyrolactone. Chemical Physics Letters 288, 261-269, doi:10.1016
s0009-2614(98)00331-5 (1998).
37
Li, H. et al. Synthesis and
characterization of molybdenum(VI)-dioxo complexes containing both coordinated
thiolate and carboxylategroups. Reactions with their own free ligands.
Inorganica Chimica Acta 268, 145-150, doi:10.1016/s0020-1693(97)05725-3 (1998).
36
Domingo, L. R., Picher, M. T. and
; Zaragoza , R. J. Toward an understanding of
the molecular mechanism of the reaction between 1-methylpyrrole and dimethyl
acetylenedicarboxylate. An ab initio study. Journal of Organic Chemistry 63,
9183-9189, doi:10.1021/jo980036y (1998).
35
Domingo, L. R., Picher, M. T., Arno , M., Andres, J. and ; Safont, V. S. The tandem
Diels-Alder reaction between acetylenedicarboxyaldehydeand N,N '-dipyrrolylmethane.
An ab initio study of the molecular mechanisms. Theochem-Journal of Molecular Structure
426, 257-262, doi:10.1016 s0166-1280(97)00327-8 (1998).
34
Domingo, L. R., Arno ,
M. and ; Andres, J. An understanding of molecular mechanism of domino cycloadditions.
Density functional theory study of the reaction between hexafluorobut-2-yne and
N,N '-dipyrrolylmethane. Journal of the American Chemical Society 120, 1617-1618,
doi:10.1021/ja972887d (1998).
33
Bosch-Montalva, M. T., Domingo, L.
R., Jimenez, M. C., Miranda, M. A. and ; Tormos, R. Ground and excited-state intramolecularinteractions
in phenol-olefin bichromophoric compounds. Journal of the Chemical Society-Perkin
Transactions 2, 2175-2179, doi:10.1039/a802625d (1998).
32
Asensio, G., Aleman, P. A., Domingo,
L. R. and ; Medio-Simon, M. Remarkable effect of lithium bromide in the enantioselective
protonationwith alpha-sulfinyl alcohols. Tetrahedron Letters 39, 3277-3280, doi:10.1016 s0040-4039(98)00469-9
(1998).
31
Asensio, G., Aleman, P., Gil, J.,
Domingo, L. R. and ; Medio-Simon, M. Stereoselection parameters and theoretical
model in theenantioselective protonation of enolates with alpha-sulfinyl alcohols.
Journal of Organic Chemistry
63, 9342-9347, doi:10.1021/jo981294y (1998).
30
Andres, J., Domingo, L. R., Picher,
M. T. and ; Safont, V. S. Comparative theoretical study of transition structures,
barrier heights, and reaction energies for the intramolecular tautomerization in
acetaldehyde vinyl alcohol and acetaldimine/vinylamine systems. International Journal
of Quantum Chemistry 66, 9-24, doi:10.1002 (sici)1097-461x(1998)66:1<9::aid-qua2>3.3.co;2-v
(1998).
1997
29
Safont, V. S., Moliner, V., Andres,
J. and ; Domingo, L. R. Theoretical study of the elimination kinetics of carboxylic
acid derivatives in the gas phase. Decomposition of 2-chloropropionic acid. Journal
of Physical Chemistry A 101, 1859-1865, doi:10.1021/jp962533t (1997).
28 Rosende, E. G. et al. Ring cleavage of 1-alkyl-2-aryl-3-(hydroxymethyl)pyrrolidines.
A PM3 semiempirical study of molecular mechanism.Journal of the Chemical Society-Perkin
Transactions 2, 643-648, doi:10.1039/a603191i (1997).
27
Domingo, L. R., SanzCervera, J. F.,
Williams, R. M., Picher, M. T. and ; Marco, J. A. Biosynthesis of the brevianamides.
An ab initio study of the biosynthetic intramolecular Diels-Alder cycloaddition.
Journal of Organic Chemistry
62, 1662-1667, doi:10.1021/jo9621783 (1997).
26
Domingo, L. R., Picher, M. T., Andres,
J., Safont, V. S. and ; Chuchani, G. Potential energy surface for the decomposition
of mandelic acid.Chemical Physics
Letters 274, 422-428, doi:10.1016/s0009-2614(97)00692-1 (1997).
25
Domingo, L. R., Picher, M. T., Andres,
J. and ; Safont, V. S. Ab initio study of stereo-and regioselectivity in the Diels-Alder
reaction between 2-phenylcyclopentadiene and alpha-(methylthio) acrylonitrile. Journal of Organic Chemistry 62, 1775-1778,
doi:10.1021/jo961785n (1997).
24
Domingo, L. R., Andres, J., Moliner,
V. and ; Safont, V. S. Theoretical study of the gas phase decomposition of glycolic,
lactic, and 2-hydroxyisobutyric acids. Journal of the American Chemical Society 119, 6415-6422, doi:10.1021/ja962857v
(1997).
23
Carda, M. et al. Diastereoselectivity
of the reactions of organometallic reagents with protected D-and L-erythrulose 1,3-O-ethylideneacetals.
Tetrahedron-Asymmetry 8, 559-577, doi:10.1016/s0957-4166(96)00540-x (1997).
1996
22
Domingo, L. R., Picher, M. T., Andres,
J., Moliner, V. and ; Safont, V. S. Theoretical study of the solvent effects on
the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole.
Tetrahedron 52, 10693-10704, doi:10.1016/0040-4020(96)00591-1 (1996).
21
Domingo, L. R., Picher, M. T. and
; Andres, J. Transition structure for hydride transfer from cyclopropene to azirinium
cation. Theochem-Journal of Molecular
Structure 363, 257-261 (1996).
20
Domingo, L. R., Jones, R. A., Picher,
M. T. and ; SepulvedaArques, J. Theoretical study of the reactions of 1-methyl-2-vinylpyrrole
with methylpropiolate and with dimethyl acetylenedicarboxylate. Theochem-Journal of Molecular Structure 362,
209-213 (1996).
19
Domingo, L. R., Gil, S., Mestres,
R. and ; Picher, M. T. Theoretical model of solvated lithium dienediolates of methyl
substituted 2-butenoic acids. Tetrahedron
52, 11105-11112, doi:10.1016/0040-4020(96)00627-8 (1996).
18
Domingo, L. R., Arno ,
M. and ; Andres, J. The tandem Diels-Alder reaction of dimethyl acetylenedicarboxylate
to bicyclopentadiene. A theoretical study of the molecular mechanisms. Tetrahedron
Letters 37, 7573-7576, doi:10.1016 0040-4039(96)01832-1 (1996).
17
Andres, J. et al. On transition structures
for hydride transfer step: A theoretical study of the reaction catalyzed by dihydrofolate
reductaseenzyme. Bioorganic Chemistry 24, 10-18, doi:10.1006/bioo.1996.0002 (1996).
16
Andres, J., Moliner, V., Safont, V.
S., Domingo, L. R. and ; Picher, M. T. On transition structures for hydride transfer
step in enzyme catalysis. A comparative study on models of glutathione reductase
derived from semiempirical, HF, and DFT methods. Journal of Organic Chemistry 61, 7777-7783, doi:10.1021/jo960803y
(1996).
1995
15 Marco, J. A. et al. INFLUENCE OF CONFORMATIONAL
FACTORS ON ACID-CATALYZED CYCLIZATIONS OF GERMACRANOLIDES -MOLECULAR-STRUCTURE OF
THE CYCLIZATION PRODUCTS OF GALLICIN AND 8-ALPHA-HYDROXYGALLICIN (SHONACHALIN-A).
Liebigs Annalen, 1837-1841 (1995).
14
Domingo, L. R., Picher, M. T., Sanz,
V. and ; Palanca, P. MOO2(SCPH(2)CO(2))(2) (2-) AND MOO(SCPH(2)CO(2))(2) (-) ANION
COMPLEXES -A THEORETICAL STRUCTURE CHARACTERIZATION. Theochem-Journal of Molecular Structure 339,
201-208 (1995).
13
Domingo, L. R., Jones, R. A., Picher,
M. T. and ; Sepulvedaarques, J. THEORETICAL-STUDY OF THE REACTION OF DIMETHYL ACETYLENEDICARBOXYLATE
WITH 1-METHYL-2-(1-SUBSTITUTED VINYL)PYRROLES. Tetrahedron 51, 8739-8748, doi:10.10160040-4020(95)00490-y
(1995).
12
Domingo, L. R., Gil, S., Mestres,
R. and ; Picher, M. T. THEORETICAL-MODEL OF SOLVATED LITHIUM DIENEDIOLATE OF 2-BUTENOIC
ACID. Tetrahedron 51, 7207-7214,
doi:10.1016/0040-4020(95)00345-9 (1995).
11
Andres, J., Moliner, V., Domingo,
L. R., Picher, M. T. and ; Krechl, J. A THEORETICAL-STUDY OF THE MOLECULAR MECHANISM
FOR THE OXIDATION OF METHANOL BY PQQ. Journal of the American Chemical Society 117, 8807-8815, doi:10.1021/ja00139a014
(1995).
1985-1991
10
Abad, A., Agullo, C., Arno, M., Domingo,
L. R. and ; Zaragoza , R. J. CONVERSION OF ABIETIC
ACID INTO STEROIDS -SYNTHESIS OF METHYL 14,15-DIOXO-ISOPIMARAN-18-OATE. Anales De Quimica 87, 270-273 (1991).
9
Abad, A., Agullo, C., Arno, M., Domingo, L. R.
and ; Zaragoza , R. J. CONVERSION OF RESIN ACIDS
INTO STEROIDAL COMPOUNDS -A REVIEW. Organic Preparations and Procedures International 23, 321-and ; (1991).
8
Abad, A. et al. TRANSFORMATION OF RESIN ABIETIC
ACID INTO A PREGNANE-TYPE STEROID. Canadian Journal of Chemistry-Revue Canadienne
De Chimie 69, 379-382, doi:10.1139/v91-058 (1991).
7
Abad, A. et al. CONVERSION OF DEHYDROABIETIC ACID
INTO 17-KETO-C-ARYL-18-NORSTEROIDS. Anales De Quimica 87, 116-122 (1991).
6 Abad, A.,
Agullo, C., Arno, M., Domingo, L. R. and ; Zaragoza, R. J. CONVERSION OF
SANDARACOPIMARIC ACID INTO AN ANDROSTANE ANALOG STEROID. Journal
of Organic Chemistry 55, 2369-2373, doi:10.1021/jo00295a026 (1990).
5
Abad, A., Agullo, C., Arno, M.,
Domingo, L. R. and ; Zaragoza , R. J. C-13
NUCLEAR-MAGNETIC-RESONANCE SPECTRA OF SEVERAL PODOCARPANE AND CASSANE
DITERPENOIDS. Magnetic Resonance in Chemistry 28, 529-532,
doi:10.1002/mrc.1260280611 (1990).
4
Abad, A., Agullo, C., Arno, M.,
Domingo, L. R. and ; Zaragoza , R. J.
ERYTHROPHLEUM ALKALOIDS -SYNTHESIS OF (-)-4-EPI-CASSAMINE. Journal of the
Chemical Society-Perkin Transactions 1, 1875-1883, doi:10.1039/p19890001875
(1989).
3
Abad, A., Agullo, C., Arno, M.,
Domingo, L. R. and ; Zaragoza , R. J. CONVERSION
OF DEHYDROABIETIC ACID INTO 20-KETO-C-ARYL-18-NORSTEROIDS -FORMATION OF THE
D-RING. Journal of Organic Chemistry 53, 3761-3765, doi:10.1021/jo00251a018
(1988).
2
Abad, A., Agullo, C., Arno, M.,
Domingo, L. R. and ; Zaragoza , R. J. AN
APPROACH TO ERYTHROPHLEUM ALKALOIDS -SYNTHESIS OF METHYL(-)-4-EPI-CASSAMATE.
Tetrahedron Letters 27, 3289-3292, doi:10.1016/s0040-4039(00)84778-4 (1986).
1
Abad, A., Arno, M., Domingo, L.
R. and ; Zaragoza, R. J. SYNTHESIS OF (+)-PODOCARP-8(14)-EN-13-ONE AND
METHYL-(+)-13-OXO-PODOCARP-8(14)-EN-18-OATE FROM ABIETIC ACID. Tetrahedron 41, 4937-4940,
doi:10.1016/s0040-4020(01)96734-1 (1985).
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