Title: Hydrogen bonding in benzonitrile-water complexes
Authors: Kryachko, ES ×
Nguyen, Minh Tho #
Issue Date: 2001
Series Title: Journal of Chemical Physics vol:115 issue:2 pages:833-841
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: The hydrogen bonding between benzonitrile and one and two water molecules is studied ab initio by means of a hybrid B3LYP density functional in conjunction with 6-31+G(d,p) and aug-cc-pVDZ basis sets. The strength of such hydrogen bonding is analyzed in terms of a magnitude of "window region" appearing in the infrared spectra of the studied complexes and experimentally measurable and also in terms of the shifts of the stretching mode of the triple CN bond of benzonitrile. The lower-energy portions of the potential energy surfaces in the neighborhoods of the stable complexes of benzonitrile with one and two water molecules are fully determined, and implications of their landscape on the large-amplitude dynamics of the water moiety around benzonitrile and comparison with experiments are elaborated. (C) 2001 American Institute of Physics.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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