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

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

1.
Department of Chemistry, and Key Laboratory of Advanced Textiles Materials and Manufacture Technology of the Ministry of Education, and Engineering Research Center for Eco-Dyeing and Finishing of Textiles of the Ministry of Education, Zhejiang Sci-Tech University, Hangzhou 310018, P. R. China

Received Date: 12 September 2014
Available Online: 22 October 2014
Fund Project: 国家自然科学基金(21033002, 21202032) (21033002, 21202032)国家重点基础研究发展规划项目(973) (2013CB834604)资助 (973) (2013CB834604)

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.
- 4-Nitroimidazole,
- Structural dynamics,
- Resonance Raman spectrum,
- CASSCF calculation,
- Vibrational spectrum,
- Electronic spectrum
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