Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

2012 ◽  
Vol 19 (7) ◽  
pp. 2715-2722 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya
Keyword(s):  
Electrostatic Potential ◽  
Reaction Mechanisms ◽  
Molecular Electrostatic Potential ◽  
Dual Descriptor

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

2014 ◽  
Vol 16 (29) ◽  
pp. 15558-15569 ◽  
Author(s):  
Frédéric Guégan ◽  
Pierre Mignon ◽  
Vincent Tognetti ◽  
Laurent Joubert ◽  
Christophe Morell
Keyword(s):  
Coordination Chemistry ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dual Descriptor ◽  
Predictive Tool ◽  
Potential Analysis

The possibility to retrieve the coordinating properties of ligands by a combined dual descriptor and molecular electrostatic potential analysis is shown, yielding a potentially predictive tool of their ambiphilicity and selectivity.

scholarly journals The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms

2019 ◽  
Vol 220 ◽  
pp. 443-463 ◽  
Author(s):  
Stephanie A. Grimmel ◽  
Markus Reiher
Keyword(s):  
Electrostatic Potential ◽  
Reaction Mechanisms ◽  
Molecular Electrostatic Potential ◽  
Local Minima

We discuss the possibility of exploiting local minima of the molecular electrostatic potential for locating protonation sites in molecules in a fully automated manner.

scholarly journals Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3289
Author(s):  
Shridhar R. Gadre ◽  
Cherumuttathu H. Suresh ◽  
Neetha Mohan
Keyword(s):  
Electrostatic Potential ◽  
Critical Points ◽  
Reaction Mechanisms ◽  
Molecular Electrostatic Potential ◽  
Lone Pair ◽  
Topology Analysis ◽  
Molecular Electron ◽  
Molecular Bonding ◽  
Robust Prediction

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. Through these studies, MESP topology emerged as a powerful tool for exploring molecular bonding and reactivity patterns. The MESP topology features are mapped in terms of its critical points (CPs), such as bond critical points (BCPs), while the minima identify electron-rich locations, such as lone pairs and π-bonds. The gradient paths of MESP vividly bring out the atoms-in-molecule picture of neutral molecules and anions. The MESP-based characterization of a molecule in terms of electron-rich and -deficient regions provides a robust prediction about its interaction with other molecules. This leads to a clear picture of molecular aggregation, hydrogen bonding, lone pair–π interactions, π-conjugation, aromaticity and reaction mechanisms. This review summarizes the contributions of the authors’ groups over the last three decades and those of the other active groups towards understanding chemical bonding, molecular recognition, and reactivity through topology analysis of MESP.

Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

2009 ◽  
Vol 470 (4-6) ◽  
pp. 180-186 ◽  
Author(s):  
José V. Correa ◽  
Pablo Jaque ◽  
Julianna Oláh ◽  
Alejandro Toro-Labbé ◽  
Paul Geerlings
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dual Descriptor

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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