Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines.

Andrei V Afonin Valentin A Semenov Alexander V Vashchenko

Published in: Physical chemistry chemical physics : PCCP (2021)

The parameters of the (3,-3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.

Keyphrases

density functional theory
molecular dynamics simulations
molecular docking
monte carlo
electron transfer