Issue 43, 2021

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

Abstract

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
10 Sept. 2021
Accepted
15 Okt. 2021
First published
15 Okt. 2021

Phys. Chem. Chem. Phys., 2021,23, 24536-24540

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

A. V. Afonin, V. A. Semenov and A. V. Vashchenko, Phys. Chem. Chem. Phys., 2021, 23, 24536 DOI: 10.1039/D1CP04143F

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