Nature of intramolecular O-H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations.
Journal
RSC advances
ISSN: 2046-2069
Titre abrégé: RSC Adv
Pays: England
ID NLM: 101581657
Informations de publication
Date de publication:
14 May 2019
14 May 2019
Historique:
received:
08
03
2019
accepted:
09
05
2019
entrez:
6
5
2022
pubmed:
17
5
2019
medline:
17
5
2019
Statut:
epublish
Résumé
The intrinsic dynamic and static nature of intramolecular OH-*-π interactions is elucidated using a QTAIM dual functional analysis (QTAIM-DFA) after clarifying the structural features. Asterisks (*) are employed to emphasize the presence of bond critical points (BCPs) on the bond paths (BPs), which correspond to the interactions in question. Data from the fully optimized structures correspond to the static nature of the interactions. In our treatment, data from the perturbed structures, which are based around the fully optimized structure, are employed for the analysis in addition to those from the fully optimized structure, which represent the dynamic nature of the interaction. Seven intramolecular OH-*-C(π) interactions were detected in six-membered rings, with six BPs and BCPs for each, among the 72 conformers of the species examined here (1-15). The interactions are predicted to have a vdW or t-HB
Identifiants
pubmed: 35514837
doi: 10.1039/c9ra01788g
pii: c9ra01788g
pmc: PMC9064312
doi:
Types de publication
Journal Article
Langues
eng
Pagination
15521-15530Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
The authors declare no conflict of interest.
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