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| 二芳基马来酸酐吸收光谱的计算研究 | |
| 引用本文： | 王骐,刘颖,张密林,刘跃.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(5):685-687. |
| 作者姓名： | 王骐 刘颖 张密林 刘跃 |
| 作者单位： | 1. 哈尔滨工业大学光电子技术研究所可调谐激光技术国家级重点实验室，黑龙江 哈尔滨 150001 2. 哈尔滨工程大学化工学院，黑龙江 哈尔滨 150001 3. 中国矿业大学化工学院，江苏 徐州 221008 |
| 基金项目： | 黑龙江省自然科学基金(B0313)资助项目 |
| 摘 要： | 在B3LYP/6-311++G(3df, 3pd)//b3LYP/6-31G(d)和TD/6-31G(d)//B3LYP/6-31G(d)水平上对二芳基马来酸酐的电子吸收光谱进行了研究。2,3-(2,4-二甲基噻吩-3)马来酸酐的开式结构和闭式结构的S1, S2和S3跃迁的计算结果分别为390, 360.5, 339.4; 584.6, 395.8, 370.2 nm; 与类似物2,3-(2,4,5 -三甲基噻吩-3)马来酸酐的开式结构和闭式结构的S1和S2, 实验值390，331; 552, 386 nm一致。振子相对强度计算结果与吸收峰强度一致。 |
| 关 键 词： | 3-(2 4 -二甲基噻吩-3)马来酸酐 电子吸收光谱 理论计算 |
| 文章编号： | 1000-0593(2005)05-0685-03 |
| 收稿时间： | 2003-12-01 |
| 修稿时间： | 2003年12月1日 |
Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides |
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| WANG Qi,LIU Ying,ZHANG Mi-lin,LIU Yue.Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides[J].Spectroscopy and Spectral Analysis,2005,25(5):685-687. | |
| Authors: | WANG Qi LIU Ying ZHANG Mi-lin LIU Yue |
| Institution: | 1. National Key Laboratory of Tunable Laser Technology, Institute of Opto-Electronics, Harbin Institute of Technology, Harbin 150001, China2. School of Chemical Engineering, Harbin Engineering University, Harbin 150001, China3. 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 S_1, S_2, and S_3 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. |
| Keywords: | bis(2 4-dimethylthiophen-3-yl)maleic anhydride Electronic absorption spectrum Theoretic calculation |
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