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Title: Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases
Authors: Maes, Guido ×
Smets, Johan
Adamowicz, L
McCarthy, W
VanBael, MK
Houben, Linda
Schoone, K #
Issue Date: Jan-1997
Publisher: Elsevier science bv
Series Title: Journal of Molecular Structure vol:410 pages:315-322
Abstract: Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental proper ties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules. (C) 1997 Elsevier Science B.V.
ISSN: 0022-2860
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Chemistry - miscellaneous
× corresponding author
# (joint) last author

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