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Vibrational dynamics and structural investigation of 4‐benzoylpyridine
Author(s) -
Sett Pinaky,
Datta Shirsendu,
Mallick Prabal Kumar
Publication year - 2011
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2787
Subject(s) - raman spectroscopy , exciton , excited state , excitation , molecular physics , molecule , chemistry , molecular vibration , symmetry (geometry) , spectral line , computational chemistry , atomic physics , physics , optics , condensed matter physics , quantum mechanics , geometry , mathematics , organic chemistry
The polarized Raman spectra in different environments along with the IR counterpart of 4‐benzoylpyridine (4‐BOP) were critically analyzed to assign all of its normal modes of vibration. The knowledge of the positions of different excited electronic states (EESs)was obtained from the study of electronic absorption spectra. Measurement of Raman excitation profiles (REPs)of several normal modes was carried out to get insight into structural and symmetry properties of the molecule. All the experimental observations were substantiated and corroborated theoretically by quantum chemical calculations (QCCs). The possibility of exciton splitting of the 1 L a band has been explored both from theoretical and experimental points of view. Copyright © 2010 John Wiley & Sons, Ltd.