Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino)Phenyl Ethanone Schiff Base
LIANG Xiao-rui1, JIANG Yan-lan1, ZHANG Jing3, QU Cheng-li2, WANG Gang2*, WANG Xiu-juan2, ZHAO Bo4
1. Department of Basic Sciences, Naval Aeronautical and Astronautical University, Yantai 264001, China 2. Key Laboratory of Coastal Zone Environmental Processes, Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences, Yantai 264003, China 3. Laishan Forestry Bureau, Yantai 264000, China 4. School of Chemistry and Environmental Science，Nanjing Normal University，Nanjing 210097, China
Abstract：The UV absorption spectra, fluorescence emission spectra and fluorescence quantum yield of the title Schiff base were studied by experiment. The results showed that this compound displayed superior fluorescence properties. Geometrical optimization of the title compound was carried out by employing density functional theory (DFT) method at the B3LYP/6-311G(d) level. The calculation results indicated that the title compound has comparatively stronger aromaticity and larger conjugate system. For the optimal configuration, there is no imaginary frequency after vibrational analysis, which indicates that the structure is stable. Based on the optimized structure for the ground state time-dependent density functional theory (TD-DFT) calculations were carried out at the B3LYP/6-311G level to predict the absorption spectra. The single-excitation configuration interaction (CIS) method was used to optimize the structure of the first excited state, and then TD-DFT calculations were carried out to predict the emission spectra. The results indicated that the wavelengths of the absorption and emission spectra are consistent with the experimental data.
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