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.

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).

Sign in / Sign up

Export Citation Format

Share Document