TY - JOUR
T1 - Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases
AU - Maes, G.
AU - Smets, J.
AU - Adamowicz, L.
AU - McCarthy, W.
AU - Van Bael, M. K.
AU - Houben, L.
AU - Schoone, K.
N1 - Funding Information:
This work was supported by the NATO Collaborative Grant INT-9313268. G. Maes acknowledges the Belgian NFWO for a permanent Research Fellowship. L. Adamowicz and J. Smets acknowledge the support from the Office of Health and Environmental Research, Office of Energy Research and the Department of Energy (Grant No DEFG039ER61605). K. Schoone is grateful to the Belgian IWT for a research imbursement.
PY - 1997
Y1 - 1997
N2 - 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.
AB - 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.
KW - Ab initio calculations
KW - Hydrogen bonding
KW - Water complexes
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U2 - 10.1016/S0022-2860(96)09470-7
DO - 10.1016/S0022-2860(96)09470-7
M3 - Article
AN - SCOPUS:0030744119
VL - 410-411
SP - 315
EP - 322
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
ER -