Does Oxygen Feature Chalcogen Bonding?
NBO
QTAIM
and RDG analyses
bonding characterizations
first-principles study
oxygen-centered chalcogen bonding
sigma-hole intermolecular interactions
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
30 Aug 2019
30 Aug 2019
Historique:
received:
20
07
2019
revised:
27
08
2019
accepted:
28
08
2019
entrez:
5
9
2019
pubmed:
5
9
2019
medline:
23
1
2020
Statut:
epublish
Résumé
Using the second-order Møller-Plesset perturbation theory (MP2), together with Dunning's all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound oxygen atom present in a series of 21 prototypical monomer molecules examined does conceive a positive (or a negative) σ-hole. A σ-hole, in general, is an electron density-deficient region on a bound atom M along the outer extension of the R-M covalent bond, where R is the reminder part of the molecule, and M is the main group atom covalently bonded to R. We have also examined some exemplar 1:1 binary complexes that are formed between five randomly chosen monomers of the above series and the nitrogen- and oxygen-containing Lewis bases in N
Identifiants
pubmed: 31480378
pii: molecules24173166
doi: 10.3390/molecules24173166
pmc: PMC6749412
pii:
doi:
Substances chimiques
Chalcogens
0
Oxygen
S88TT14065
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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