The Origin of the σ-Hole in Halogen Atoms: a Valence Bond Perspective.
halogen bonding
intermolecular interactions
quantum mechanics
spin-coupled method
valence bond theory
Journal
ChemistryOpen
ISSN: 2191-1363
Titre abrégé: ChemistryOpen
Pays: Germany
ID NLM: 101594811
Informations de publication
Date de publication:
04 2020
04 2020
Historique:
received:
05
03
2020
entrez:
10
4
2020
pubmed:
10
4
2020
medline:
10
4
2020
Statut:
epublish
Résumé
A detailed Valence Bond-Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ-hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals.
Identifiants
pubmed: 32269900
doi: 10.1002/open.202000062
pii: OPEN202000062
pmc: PMC7136650
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Pagination
445-450Informations de copyright
© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
Déclaration de conflit d'intérêts
The authors declare no conflict of interest.
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