Title: DFT/B3-LYP study of the hydrogen-bonding cooperativity: application to (2-pyridone)(2), 2-pyridone-H2O, 2-pyridone-CH3OH and 2-pyridone-CH3OCH3
Authors: Dkhissi, A ×
Ramaekers, Rita
Houben, Linda
Adamowicz, L
Maes, Guido #
Issue Date: Jan-2000
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:331 issue:5-6 pages:553-560
Abstract: DFT/B3-LYP(6-31++G**) calculations are used to provide information on closed N-H . . .O H-bonded complexes, containing two hydrogen bonds. The studied model systems with two ii-bonds are the 2-pyridone dimer, 2-pyridone-H2O and 2-pyridone-CH3OH. For the sake of comparison, the open, singly H-bonded complex 2-pyridone-CH3OCH3 is also examined. In the dosed H-bonded complexes, an II-bond cooperativity effect has been observed, but it depends on the linearity of the hydrogen bond N-H . . .O. For the 2-pyridone dimer, which has the perfect, linear geometry, the strongest cooperativity is observed, whereas in all the other closed Ii-bonded systems, the cooperativity is reduced by deformation from the linear H-bond geometry. These observations are illustrated by different correlations established between the II-bond angle and other characteristic II-bond parameters. (C) 2000 Elsevier Science B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemistry - miscellaneous
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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