Haddon's POAV2 vs POAV theory for non-planar molecules.
Journal
The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360
Informations de publication
Date de publication:
07 Nov 2023
07 Nov 2023
Historique:
received:
04
08
2023
accepted:
09
10
2023
medline:
7
11
2023
pubmed:
7
11
2023
entrez:
7
11
2023
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 37933779
pii: 2920139
doi: 10.1063/5.0170800
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2023 Author(s). Published under an exclusive license by AIP Publishing.