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Title: Correlations between ab initio and experimental data for isolated H-bond complexes of water with nitrogen bases
Authors: Maes, Guido
SMETS, Jessica 
Adamowicz, L.
McCarthy, W.
VAN BAEL, Marlies 
Houben, L.
Schoone, K.
Issue Date: 1997
Publisher: Elsevier Science B.V.
Source: Journal of molecular structure, 410-411. p. 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 properties 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.
Keywords: Ab initio calculations; Hydrogen bonding; Water complexes
Document URI:
DOI: 10.1016/S0022-2860(96)09470-7
Type: Journal Contribution
Appears in Collections:Research publications

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