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Title: Correlations between experimental matrix-isolation FT-IR and DFT(B3LYP) calculated data for isolated 1 : 1 H-bonded complexes of water and pyridine or imidazole derivatives
Authors: Schone, K ×
Smets, J
Ramaekers, Rita
Houben, Linda
Adamowicz, L
Maes, Guido #
Issue Date: Jan-2003
Publisher: Elsevier science bv
Series Title: Journal of Molecular Structure vol:649 issue:1-2 pages:61-68
Abstract: Relations between selected experimentally observed matrix isolation FT-IR and/or DFT(B3LYP)/6-31++G** predicted parameters are investigated for a series of 1: 1 water complexes of pyridine and imidazole derivatives. Regular correlations are observed for: (i) the experimental and calculated OH tretching frequency shifts; (ii) the ratio between the observed and calculated IR stretching frequencies of the water OH group involved in the hydrogen bond and the proton affinity of the hydrogen bonding site (N atom) of the base; (iii) the H-bond interaction energy and the OH stretching frequency shift; (iv) the calculated OH and N...H distances and the interaction energy of the H-bond; and (v) the interaction energy of the H-bond and the square root of the intensity enhancement of the OH stretching mode. These correlations are restricted to structurally similar systems (i.e. to the pyridine or the imidazole analogs). These correlations demonstrate that the DFT(B3LYP) method is very suitable to predict trends in the parameters related to the H-bonding. (C) 2003 Elsevier Science B.V. All rights reserved.
ISSN: 0022-2860
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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