4-硝基咪唑A-带激发态结构动力学

doi:10.3866/PKU.WHXB201410221

Abstract

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(n_Oπ^*) and S₂(ππ^*), and the conical intersection point S₁(n_Oπ^*)/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 S_{2, FC}→S_{2, min}(ππ^*)→S₀ radiation.

Key words: 4-Nitroimidazole, Structural dynamics, Resonance Raman spectrum, CASSCF calculation, Vibrational spectrum, Electronic spectrum

LI Dan, XUE Jia-Dan, ZHENG Xu-Ming. Excited State Structural Dynamics of A-Band of 4-Nitroimidazole[J]. Acta Phys. -Chim. Sin. 2014, 30(12), 2216-2223. doi: 10.3866/PKU.WHXB201410221

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Excited State Structural Dynamics of A-Band of 4-Nitroimidazole

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