A new C–C bond formation model based on the quantum chemical topology of electron density
LR Domingo - RSC Advances, 2014 - pubs.rsc.org
ELF topological analyses of bonding changes in non-polar, polar and ionic organic
reactions involving the participation of CC (X) double bonds make it possible to establish a …
reactions involving the participation of CC (X) double bonds make it possible to establish a …
Molecular electron density theory: a modern view of reactivity in organic chemistry
LR Domingo - Molecules, 2016 - mdpi.com
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 …
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study
The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …
Understanding and using the electron localization function
Publisher Summary Electron localization function (ELF) helps in understanding the empirical
concept of electron localization, specially the pair electron localization in the spirit of Lewis …
concept of electron localization, specially the pair electron localization in the spirit of Lewis …
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the diels− alder reaction …
The catastrophe theory has been used to investigate the reorganization of the localization
basins, within the electron localization function formalism, along the intrinsic reaction …
basins, within the electron localization function formalism, along the intrinsic reaction …
The mysticism of pericyclic reactions: a contemporary rationalisation of organic reactivity based on electron density analysis
The molecular mechanism of the five most representative “pericyclic reactions” has been
studied by applying molecular electron density theory (MEDT). The different phases into …
studied by applying molecular electron density theory (MEDT). The different phases into …
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 …
Abstract The [3+ 2] cycloaddition (32CA) reactions of the nitrile ylide (NY) with ethylene and
with dicyanoethylene (DCE) have been studied using the Molecular Electron Density Theory …
with dicyanoethylene (DCE) have been studied using the Molecular Electron Density Theory …
An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2, 3-disubstituted 1, 3-butadienes in polar Diels− Alder reactions. A density functional …
The electrophilic/nucleophilic behavior of dimethyl 2, 3-dimethylenesuccinate 1, an electron-
deficient 2, 3-disubstituted 1, 3-butadiene, in polar Diels− Alder reactions has been studied …
deficient 2, 3-disubstituted 1, 3-butadiene, in polar Diels− Alder reactions has been studied …
Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory
The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has
been studied within the Molecular Electron Density Theory. The Electron Localization …
been studied within the Molecular Electron Density Theory. The Electron Localization …
A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the electron localization function and catastrophe theory
The reaction mechanism associated with the Bergman cyclization of the (Z)-hexa-1, 5-diyne-
3-ene to render p-benzyne has been analyzed by means of a combined use of the electron …
3-ene to render p-benzyne has been analyzed by means of a combined use of the electron …