| 光谱学与光谱分析 |
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| Theoretical Study of the Influence of Different Substituents on the Electron-Photon Spectra of Quinoline |
| XU Liang1, 2, LIU Hong-jie2, ZHOU Xin-da2, JIANG Xiao-dong2, CHEN Shan-jun2, 3, CHEN Shi-juan2, 3, WU Wei-dong2* |
1. Science School of Southwest University of Science and Technology, Mianyang 621010, China
2. Research Center of Laser Fusion of China Academy of Engineering Physics, Mianyang 621900, China
3. Institute of Atomic and Molecule Physics, Sichuan University, Chendu 610065, China |
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Abstract Different substituents result in different changes in electron-photon spectra, and to reveal the relationship between substituents and spectra, a theoretical investigation was elaborated via quantum chemical calculations. Density functional theory and single excitation configuration interaction were respectively employed in optimizing geometric and electronic structures of ground and excited states, and the absorption and emission spectra were studied by time-dependent density functional theory methods. The results show that all the different substituents bring on different geometric and electronic structures of ground and excited states, different energies of frontier molecular orbitals as well as different π-conjugated systems, the spectra change with all the differences，and relationships are brought out in this paper, which gives theoretical reference for identifying different derivatives from electron-photon spectra.
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Received: 2011-08-30
Accepted: 2011-11-30
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Corresponding Authors:
WU Wei-dong
E-mail: wuweidongding@163.com
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