TY - JOUR

T1 - Ab initio studies of electron acceptor-donor interactions with blue- and red-shifted hydrogen bonds.

AU - Rodziewicz, P.

AU - Rutkowski, K.S.

AU - Melikova, S.M.

AU - Koll, A.

PY - 2005

Y1 - 2005

N2 - The features of blue- and red-shifted electron acceptor-donor (ACH/B) hydrogen bonds have been compared by using quantum chemical calculations. The geometry, the interaction energy and the vibrational frequencies of both blue- (ACH = F3CH, Cl3CH with B -FCD3) and red-shifted (ACH = F3CH, Cl3CH with B = NH3 and ACH-CH3CCH with B FCD3, NH3) complexes were obtained by using ab initio MP2(Full)/6-31 + G(d,p) calculations with the a priori basis-set superposition error (BSSE) correction method. One-dimensional potential energy and dipole moment functions of the dimensionless normal coordinate Q1, corresponding to the CH stretching mode of ACH, have been compared for both types of complexes. Contributions of separate components of the interaction energy to the frequency shift and the effect of electron charge transfer were examined for a set of intermolecular distances by using the symmetry-adapted perturbation theory (SAPT) approach and natural bond orbitals (NBO) population analysis. © 2005 Wiley-VCH Verlag GmbH

AB - The features of blue- and red-shifted electron acceptor-donor (ACH/B) hydrogen bonds have been compared by using quantum chemical calculations. The geometry, the interaction energy and the vibrational frequencies of both blue- (ACH = F3CH, Cl3CH with B -FCD3) and red-shifted (ACH = F3CH, Cl3CH with B = NH3 and ACH-CH3CCH with B FCD3, NH3) complexes were obtained by using ab initio MP2(Full)/6-31 + G(d,p) calculations with the a priori basis-set superposition error (BSSE) correction method. One-dimensional potential energy and dipole moment functions of the dimensionless normal coordinate Q1, corresponding to the CH stretching mode of ACH, have been compared for both types of complexes. Contributions of separate components of the interaction energy to the frequency shift and the effect of electron charge transfer were examined for a set of intermolecular distances by using the symmetry-adapted perturbation theory (SAPT) approach and natural bond orbitals (NBO) population analysis. © 2005 Wiley-VCH Verlag GmbH

M3 - Article

SP - 1282

EP - 1292

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

IS - 7

ER -