Title: Theoretical density functional and ab initio computational study of different types of hydrogen-bonding
Authors: Dkhissi, A ×
Houben, Linda
Ramaekers, Rita
Adamowicz, L
Maes, Guido #
Issue Date: Jan-1999
Publisher: Elsevier Scientific Pub. Co.
Series Title: Journal of Molecular Structure. Theochem vol:487 issue:1-2 pages:27-31
Abstract: Computational calculations have been carried out at the B3-LYP/6-31 + + G** and RHF/6-31 + + G** levels of theory to determine the equilibrium structures of complexes formed between the tautomers 2-hydroxypyridine and 2-oxopyridine with HCl. Different types of hydrogen-bonding have been found: two closed complexes of type III (proton transfer), each containing two hydrogen bonds i.e. N-H+...Cl-...H-O and C=O-H+...Cl-...H-N, two open complexes of intermediate type I --> II: (NHCl)-H-...-Cl-... and C=(OH)-H-...-Cl, and one open complex of type I: H-(OH)-H-...-Cl. A comparison of the experimental and calculated IR frequencies demonstrates that the most accurate spectral parameters are predicted by the B3-LYP/6-31 + + G** method, especially when this method is used with a set of different scaling factors. (C) 1999 Elsevier Science B.V. All rights reserved.
ISSN: 0166-1280
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemistry - miscellaneous
Quantum Chemistry and Physical Chemistry Section
Centre for Sociological Research
× corresponding author
# (joint) last author

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