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Excited Electronic States and Raman Spectra of 2-Benzoylpyridine

Volume 67, Number 12 (Dec. 2013) Page 1447-1462

SHIRSENDU DATTA, PINAKY SETT,* JOYDEEP CHOWDHURY, MANASH GHOSH, and PRABAL KUMAR MALLICK


Raman excitation profiles of several normal modes of 2-benzoylpyridine were measured, and the structural changes encountered on excitations, excited state symmetries, and vibronic couplings among various excited electronic states of the molecule were investigated. Vibrational spectroscopic studies of the molecule were done in detail, and critical investigation on the electronic spectra of the molecule was also carried out. It is shown that the experimentally allowed transitions, corresponding to the band around 262 and 238 nm, occur to the excited states, where the major geometry changes involve both ring CC/CN and CO stretching vibrations. An excited state lying around 185 nm above the ground state was also found to play an important role in the scattering process. All necessary and valuable quantum chemical calculations accompany the presented spectral studies.



Index Headings: Vibrational spectra; Raman excitation profile; Sum-over-states method; Excited electronic state; Molecular configuration.