TY - JOUR
T1 - 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
AU - Schoone, K.
AU - Smets, J.
AU - Ramaekers, R.
AU - Houben, L.
AU - Adamowicz, L.
AU - Maes, G.
PY - 2003/4/15
Y1 - 2003/4/15
N2 - Relations between selected experimentally observed matrix isolation FT-IR and/or DFr(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 stretching 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.
AB - Relations between selected experimentally observed matrix isolation FT-IR and/or DFr(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 stretching 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.
KW - Correlations between H-bond parameters
KW - DFT(B3LYP) calculations
KW - Water complexes of pyridine and imidazole analogs
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U2 - 10.1016/S0022-2860(03)00028-0
DO - 10.1016/S0022-2860(03)00028-0
M3 - Article
AN - SCOPUS:0037445893
VL - 649
SP - 61
EP - 68
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - 1-2
ER -