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Spectroscopic and theoretical study of vibrational spectra of hydrogen‐bonded tropolone
Author(s) -
Wójcik Marek J.,
Boczar Marek,
Stoma Marzena
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:3<275::aid-qua2>3.0.co;2-3
Subject(s) - tropolone , chemistry , dimer , anharmonicity , excited state , spectral line , raman spectroscopy , intermolecular force , computational chemistry , molecular physics , hydrogen bond , infrared spectroscopy , vibration , adiabatic process , nuclear magnetic resonance , atomic physics , molecule , physics , thermodynamics , condensed matter physics , optics , quantum mechanics , organic chemistry
Theoretical simulation of the bandshape and fine structure of the ν s stretching band is presented for tropolone‐H and tropolone‐D taking into account an adiabatic coupling between the high‐frequency O–H(D) stretching and the low‐frequency intra‐ and intermolecular OO stretching modes, and linear and quadratic distortions of the potential energies for the low‐frequency vibrations in the excited state of the O–H(D) stretching vibration. In order to determine the low‐frequency vibrations, the experimental spectra of the polycrystalline tropolone in the far‐infrared and the low‐frequency Raman range have been recorded for the first time. The experimental frequencies in the low‐frequency region are compared with the results of the HF/6‐31G** and Becke3LYP/6‐31G** calculations carried out for the tropolone dimer. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 275–282, 1999