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 …
Conceptual, qualitative, and quantitative theories of 1, 3‐dipolar and diels–alder cycloadditions used in synthesis
The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
Building upon our recent studies devoted to the bonding changes in polar reactions [RSC
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
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) …
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 mechanism of polar Diels–Alder reactions
A good correlation between the activation energy and the polar character of Diels–Alder
reactions measured as the charge transfer at the transition state structure has been found …
reactions measured as the charge transfer at the transition state structure has been found …
A guided tour through modern charge density analysis
A concise summary is provided on the basic aspects of charge density (CD) analysis and an
overview of the charge density research and developments over the last 10 years. A glimpse …
overview of the charge density research and developments over the last 10 years. A glimpse …
The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT …
The regioselective zw-type [3+ 2] cycloaddition (32CA) reactions of a series of aryl-
substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both …
substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both …
Meaning and functional form of the electron localization function
T Lu, FW CHEN - Acta Physico-Chimica Sinica, 2011 - ingentaconnect.com
The electron localization function (ELF) is an important tool to study electronic structure. In
this article, the concept of electron localization is introduced and the overlap between the …
this article, the concept of electron localization is introduced and the overlap between the …
Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane
This work offers a comprehensive and fresh perspective on the bonding evolution theory
(BET) framework, originally proposed by Silvi and collaborators [X. Krokidis, S. Noury and B …
(BET) framework, originally proposed by Silvi and collaborators [X. Krokidis, S. Noury and B …