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Molecules 2016, 21(10), 1319; doi:10.3390/molecules21101319

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, Valencia E-46100, Spain
Academic Editor: James W. Gauld
Received: 1 July 2016 / Revised: 27 September 2016 / Accepted: 28 September 2016 / Published: 30 September 2016
(This article belongs to the Section Theoretical Chemistry)
View Full-Text   |   Download PDF [2641 KB, uploaded 30 September 2016]   |  

Abstract

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry. View Full-Text
Keywords: molecular electron density theory; DFT reactivity indices; electron localisation function; non-covalent interactions; electron density; molecular mechanisms; chemical reactivity molecular electron density theory; DFT reactivity indices; electron localisation function; non-covalent interactions; electron density; molecular mechanisms; chemical reactivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Domingo, L.R. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry. Molecules 2016, 21, 1319.

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