Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides
WANG Qi1, LIU Ying2，3,ZHANG Mi-lin2, LIU Yue1, 3*
1. National Key Laboratory of Tunable Laser Technology, Institute of Opto-Electronics, Harbin Institute of Technology, Harbin 150001, China 2. School of Chemical Engineering, Harbin Engineering University, Harbin 150001, China 3. School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou 221008, China
Abstract：The electronic absorption transitions for 2,3-bis(2,4-dimethylthiophen-3-yl)maleic anhydride were calculated by time-dependent method with 6-31G(d) basis at structures optimized at B3LYP/6-31G(d) level. The S1, S2, and S3 transitions calculated for the open and the closed forms of the compound are 390, 360.5, 339.4; 584.6, 395.8, 370.2 nm, respectively. The results are comparable to the electronic absorption spectrum of 2,3-bis(2,4,5-trimethylthiophen-3-yl)maleic anhydride which bears extra methyl groups that should not have much effects on the spectrum. The oscillator strengths are well correlated to the spectrum peak heights.
王 骐1，刘 颖2, 3, 张密林2，刘 跃1，3* . 二芳基马来酸酐吸收光谱的计算研究[J]. 光谱学与光谱分析, 2005, 25(05): 685-687.
WANG Qi1, LIU Ying2，3,ZHANG Mi-lin2, LIU Yue1, 3* . Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2005, 25(05): 685-687.
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