TY - JOUR

T1 - The model analysis of the effects of electrical and mechanical anharmonicity on vibrational spectra of H-bonded complexes

AU - Melikova, S. M.

AU - Inzebejkin, A. Ju

AU - Shchepkin, D. N.

AU - Koll, A.

N1 - Funding Information: The authors acknowledge Dr M.V. Vener for supplying the VIBR program; Z. Marchewka and K. Pluzinska for help in FAR IR experiment. The authors (S.M. and D.S.) thank the Russian Foundation for Basic Research (RFBR project N 97-03-33658a).

PY - 2000/9/26

Y1 - 2000/9/26

N2 - The model of anharmonic dipole moment function is applied for the analysis of the hydrogen bridge XH···Y vibrations. The model allows to predict the characteristic features of the hydrogen bond formation in the intensities of υ(XH) and υ(XY) transitions. Three complexes of phenol with different proton acceptors (acetonitrile, pyridine and trimethylamine) are chosen as model systems. The experimental data and the model calculations are compared with the Density Functional Theory calculations at B3LYP/6-31G(**) level. (C) 2000 Elsevier Science B.V.

AB - The model of anharmonic dipole moment function is applied for the analysis of the hydrogen bridge XH···Y vibrations. The model allows to predict the characteristic features of the hydrogen bond formation in the intensities of υ(XH) and υ(XY) transitions. Three complexes of phenol with different proton acceptors (acetonitrile, pyridine and trimethylamine) are chosen as model systems. The experimental data and the model calculations are compared with the Density Functional Theory calculations at B3LYP/6-31G(**) level. (C) 2000 Elsevier Science B.V.

KW - Anharmonicity

KW - Dipole moment function

KW - Hydrogen bond

KW - Phenol

UR - http://www.scopus.com/inward/record.url?scp=0034718629&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(00)00491-9

DO - 10.1016/S0022-2860(00)00491-9

M3 - Article

AN - SCOPUS:0034718629

VL - 552

SP - 273

EP - 282

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

ER -