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

doi:10.1039/d1cp04143f

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

Phys Chem Chem Phys. 2021 Nov 10;23(43):24536-24540. doi: 10.1039/d1cp04143f.

Authors

Andrei V Afonin¹, Valentin A Semenov¹, Alexander V Vashchenko¹

Affiliation

¹ A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, 1 Favorsky St., 664033 Irkutsk, Russian Federation. andvalaf@irioch.irk.ru.

PMID: 34723290
DOI: 10.1039/d1cp04143f

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.