Abstract
The A-band structural dynamics of 4-nitroimidazole (4NI) were studied using resonance Raman spectroscopy and quantum mechanical calculations, and the vibrational spectra, UV absorption spectra, fluorescence spectra, and A-band resonance Raman spectra were assigned. The resonance Raman spectra of 4-nitroimidazole were obtained in methanol with excitation wavelengths in resonance with the first intense absorption band, to probe the short-time structural dynamics. The optimized geometric structures and the excitation energies of the singlet excited states S1(nOπ*) and S2(ππ*), and the conical intersection point S1(nOπ*)/ S2(ππ*), were computed at the complete active space self-consistent field (CASSCF)/6-31G(d) theory level. The intensity patterns of the A-band resonance Raman spectra were analyzed, and the results, together with those of the CASSCF calculations, revealed that the major decay channel initiated from the S2(ππ*) state was S2, FC→S2, min(ππ*)→S0 radiation.
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