| 取代对N,N-二甲基苯乙烯基蒽的含时密度泛函研究 |
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| 引用本文： | 苗体方,张建夫,李双.取代对N,N-二甲基苯乙烯基蒽的含时密度泛函研究[J].分子科学学报,2005,21(5):19-23. |
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| 作者姓名： | 苗体方 张建夫 李双 |
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| 作者单位： | 1. 淮北煤炭师范学院化学系,安徽,淮北,235000
2. 周口师范学院化学系,河南,周口,466000 |
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| 基金项目： | 安徽省高校优秀青年教师资助计划项目 |
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| 摘 要： | 运用B3LYP方法和HF单激发态相互作用（CIS）方法分别优化了2-对N,N-二甲基苯乙烯基蒽（2-pNC）和9-对N,N-二甲基苯乙烯基蒽（9-pNC）分子的基态及最低激发单重态几何结构.系统分析了前线分子轨道特征,并探索了电子跃迁机理,应用含时密度泛函理论计算了分子的电子光谱.
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| 关 键 词： | N N-二甲基苯乙烯基蒽 含时密度泛函 电子光谱 |
| 文章编号： | 1000-9035(2005)05-0019-05 |
| 收稿时间： | 12 11 2004 12:00AM |
| 修稿时间： | 2004年12月11 |
TD-DET study on anthracene substituted by p-N,N,-dimethyl-styryl in different positions |
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| MIAO Ti-fang,ZHANG Jian-fu,LI Shuang.TD-DET study on anthracene substituted by p-N,N,-dimethyl-styryl in different positions[J].Journal of Molecular Science,2005,21(5):19-23. |
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| Authors: | MIAO Ti-fang ZHANG Jian-fu LI Shuang |
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| Abstract: | The molecular structure of the ground state and the first singlet excited state for 2-(p-N,N,-dimethyl-styryl)anthracene(2-pNC) and 9-(p-N,N,-dimethyl-styryl)anthracene(9-pNC) were optimized with the DFT B3LYP method and ab initio "configuration interaction with single excitations"(CIS)method respectively.The frontier molecular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied.The electronic spectrum have been investigated with timedependent density theory(TD-DFT). |
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| Keywords: | (p-N N -dimethyl-styryl)anthracene 9-(p-N N -dimethyl-styryl)anthracene time-dependent density functional theory electronic spectrum |
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