Haddon’s POAV2 vs POAV theory for non-planar molecules-Reference-Cited by-同舟云学术

Haddon’s POAV2 vs POAV theory for non-planar molecules

Published:2023-11-07 Issue:17 Volume:159 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Sabalot-Cuzzubbo J.¹^ORCID,Cresson N.²,Salvato Vallverdu G.¹^ORCID,Bégué D.¹^ORCID,Cresson J.³^ORCID

Affiliation:

1. Université de Pau et des Pays de l’Adour, E2S UPPA, CNRS, IPREM, Institut des Sciences Analytiques et de Physico-Chimie pour l’Environnement et les Matériaux, UMR CNRS 1 , 5254 Pau, France

2. Université de Bordeaux 1 2 , Bordeaux, France

3. Université de Pau et des Pays de l’Adour, E2S UPPA, CNRS, LMAP, Laboratoire de Mathématiques et de leurs Applications de l’Université de Pau et des Pays de l’Adour, UMR CNRS 3 , 5142 Pau, France

Abstract

In this note, we give a self-contained presentation of the POAV2 theory developed by Haddon to study the alignment of π-orbitals along a non-planar molecule. The classical POAV theory is purely geometric instead of the POAV2 which includes more physics in the computations. We compare the results obtained from the POAV2 and POAV theory. We prove that the difference between the two quantities is in most of the cases negligible. As a consequence, the POAV theory is sufficient for most of the purposes concerning the description of the local π-system of a molecule.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0170800/18200340/174109_1_5.0170800.pdf

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