Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines-Reference-Cited by-同舟云学术

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

Published:2021 Issue:43 Volume:23 Page:24536-24540
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Afonin Andrei V.¹^ORCID,Semenov Valentin A.¹^ORCID,Vashchenko Alexander V.¹^ORCID

Affiliation:

1. A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, 1 Favorsky St., 664033 Irkutsk, Russian Federation

Abstract

The parameters of the (3,−3) critical point in the localized orbital locator topology reflect the changes in the size, density and electron energy of the nitrogen lone pair and correlate with the complexation energy.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP04143F

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