Theoretical Chemistry Section of Chemistry
Recently, I have been nominated as Editor in Chief of the Theoretical Chemistry Section of the Journal Chemistry of MDPI. I think this is an interesting opportunity to build an Editorial Board free of people who keep carrying out theoretical studies based on the outdated analysis of molecular orbitals, thus rejecting recent relevant papers based on the analysis of electron density, which intrinsically goes against the former.
The scope of the Theoretical Chemistry Section is given in
Challenging scientific manuscripts based on the analysis of electron density, which constitutes an advance in Chemistry, are welcome in this section.
An entry of the MEDT in Encyclopaedia has been introduced
The link is https://encyclopedia.pub/3395
Just a coincidence
On February 26th, 1616, the Catholic Church prohibited Galileo Galilei from spreading his ideas about heliocentric since his theory contradicted the stablished idea based on the geocentrism.
400 years after, in February of 2016 my first version of MEDT was rejected from the RSC Advanced journal. I chose this journal since I had recently published several of my relevant achieves in this journal, such as the Parr Functions. Moreover, in 2014, I was appointed Fellow of the Royal Society of Chemistry by the invitation of some members of the RSC editorial. Nevertheless, some referees decide reject my MEDT since it contradict their molecular orbital theories about chemical organic reactivity.
MEDT was also rejected in Tetrahedron journal, newly by referees, that similar to the RSC advances, only reported personal comments, without any scientific argument against recent published studies of organic reactivity based on analyses of the electron density. Finally, in September 2016 MEDT was published in Molecules.
Today, more than 180 manuscripts have been published within MEDT, and with my large experience in the study of chemical organic reactivity, with more than 340 published manuscripts and more than 13.000 citations, MEDT rejects obsolete reactivity models based on molecular orbitals as the Fukui’s FMO, the Woodard –Hoffman’s symmetry rules, the Morokuma’s energy decomposition analysis, and the Bickelhaupt’s activation strain model.
These people think that their physico-mathematical models are a different view of chemistry than the one given by MEDT, but unlike the electron density, molecular orbital are mathematical artefacts used only to solve the Schrödinger equation, without any physical reality.
Can a mathematical artefact control chemical reactivity? From my point of view, this is simply an absurdity supported only by physicists without any chemical insight. As I say "Chemistry is not Physics".
Such as Copernican Model provoked a revolution in the concept of the Universe, the Chemistry need in the XXI century a revolution in which many of the concepts proposed along the pass century will be quantum chemically redefined based on the only physical observables, the nuclei and the electron density.
Dear colleagues, today I have created in Twitter MEDT-2016 (@2016Medt) to spread the Molecular Electron Density Theory (MEDT) as a modern model of reactivity in Organic Chemistry.
You can follow the advances of MEDT in this Twitter.
A recent MEDT study about the reactivity of strained benzyne has revealed the chameleonic structure/reactivity of benzyne, allowing its participation in both non-polar, as a pseudodiradical species, and in polar reaction, as an electrophilic carbenoid, with unappreciable activation energies (Tetrahedron 2020, 76, 131458).
This interesting MEDT study can be downloaded before October 24, 2020 clicking on this link: https://authors.elsevier.com/c/1bhJd_wokpeuc
This manuscript was firstly rejected of RSC Advances by Gabriel Merino, a physic editor, that showed a complete lack of knowledge of Organic Chemistry to not respond to any of the three rebuttal letters that I sent to the editorial answering the referee’s comments, and in which I emphasised the chemical relevance of this MEDT study.
It is not new, unfortunately many of the very cited manuscripts were firstly rejected by physic editors with a complete lack of knowledge of Chemistry.
Molecular Electron Density Theory
Molecules 2016, 21, 1319
Studies based on the MEDT make it possible to rule out outdated concepts developed within the Molecular Orbital theory such as:
Publications based on MEDT
6. Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory. Theor. Chem. Acc. 2017, 136:1.
7. A Molecular Electron Density Theory Study of the
8. How does the Global Electron Density Transfer Diminish Activation Energies in Polar Cycloaddition Reactions? A Molecular Electron Density Theory Study. Tetrahedron 2017, 73, 1718-1724 .
9. 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. 2017, 7, 15586–15595.
10. 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).
12. A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Nitrones with Strained Allene. RSC Adv. 2017, 7, 26879-26887.
15. A Molecular Electron Density Theory study of [3+2] cycloaddition reactions of chiral azomethine ylides with ß-nitrostyrene. Theor. Chem. Acc. 2017, 136:104.
16. Understanding the Intramolecular Diels-Alder Reactions of N-Susbtituted N-allyl-furfurylamines. An MEDT Study. ChemistrySelect 2017, 2, 9736.
17. Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory. Theor. Chem. Acc. 2017, 136:129.
18. A Molecular Electron Density Theory study of the chemo- and regioselective [3+2] cycloaddition reactions between trifluoroacetonitrile N-oxide and thioketones
Chemical Physics 2018, 501, 128-137.
19. Experimental and Theoretical MEDT Study of the Thermal [3+2] Cycloaddition Reactions of Aryl Azides with Alkyne Derivatives. ChemistrySelect 2018, 3, 1215– 1223.
20. The Mysticism of Pericyclic Reactions. A Contemporary Rationalisation of Organic Reactivity Based on the Electron Density Analysis. Eur. J. Org. Chem. 2018, 1107–1120.
21. 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. 2018, 83, 2182−2197.
22. A Molecular Electron Density Theory study of the [3+2] cycloaddition reaction between an azomethine imine and electron deficient ethylenes. J. Phys. Org. Chem. 2017, 31:e3830.
23. Molecular Electron Density Theory Study of Fused Regioselectivity in the Intramolecular [3+2] Cycloaddition Reaction of Nitrones. ChemistrySelect 2018, 3, 5412–5420.
24. A Molecular Electron Density Theory Study of the Role of the Copper-Metallation of Azomethine Ylides in [3+2] Cycloaddition Reactions. J. Org. Chem. 2018, 83, 10959-10973.
25. A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels-Alder and Polar Alder Ene Reactions. Molecules 2018, 23, 1913.
26. 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 2019, 24, 832.
27. Understanding the Mechanism of Nitrobenzene Nitration with Nitronium Ion. A Molecular Electron Density Theory Study. ChemistrySelect 2019, 4, 13313–13319
28. 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
29. 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
30. 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.
31. A Molecular Electron Density Theory Study of the Reactivity of Tetrazines in Aza-Diels-Alder Reactions. RSC Adv. 2020, 10, 15394.
32. 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.
Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides
RSC Adv., 2015, 5, 84797-84809
Download the Open Access Article
During this September 2020, I have reached the following bibliometric rates:
Index h: 54
Thanks to those who have contributed to this vast work, and those who have read and cited the corresponding publications.
A New C-C Bond Formation Model Based on the Quantum Chemical Topology of Electron Density.
ELF topological analyses of bonding changes in non-polar, polar and ionic organic reactions involving the participation of C=C(X) double bonds make it possible to establish a unified model for C-C bond formation. This model is characterised by a C-to-C coupling of two pseudoradical centers generated at the most significant atoms of the reacting molecules. The global electron density transfer (GEDT) process that takes place along polar and ionic reactions favours the creation of these pseudoradical centers at the most nucleophilic/electrophilic centers of the reacting molecules, decreasing activation energies. The proposed reactivity model based on the topological analysis of the changes in electron density along a reaction makes it possible to reject the frontier molecular orbital reactivity model based on the analysis of molecular orbitals.