Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis.
Calix[n]arene
Cooperativity
Hydrogen bond
Intermolecular interactions
Molecular electrostatic potential
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
13 Dec 2019
13 Dec 2019
Historique:
received:
15
08
2019
accepted:
12
11
2019
entrez:
14
12
2019
pubmed:
14
12
2019
medline:
14
12
2019
Statut:
epublish
Résumé
Understanding the interactions of the cage molecules with a variety of invited molecules is getting very important. But, the hydrogen bonds can also play a crucial role in the interaction phenomenon. In this work, natural population analysis (NPA), chemical shifts, and atom in molecules (AIM) analysis have been used to identify the role of hydrogen bonds in the stability of CX[n] molecules. According to our calculation, the
Identifiants
pubmed: 31834480
doi: 10.1007/s00894-019-4255-5
pii: 10.1007/s00894-019-4255-5
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
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