| 聚对苯撑乙烯齐聚物及其衍生物电子结构和发光机理的理论研究 |
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| 引用本文： | 潘秀梅,苏忠民,王荣顺,田文晶,沈家骢,丁美中.聚对苯撑乙烯齐聚物及其衍生物电子结构和发光机理的理论研究[J].分子科学学报,2001,17(3):129-134. |
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| 作者姓名： | 潘秀梅 苏忠民 王荣顺 田文晶 沈家骢 丁美中 |
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| 作者单位： | 东北师范大学化学学院功能材料化学研究所 |
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| 基金项目： | 吉林省科委资助项目 ( 980 52 9) |
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| 摘 要： | 运用量子化学从头算ab initio HF方法对聚对苯撑乙烯剂聚物及其衍生物的几何结构进行了优化，分析了前线分子轨道成分，确认了电子光谱的跃迁轨道。计算结果表明，聚苯撑乙烯剂聚物及衍生物的电子云分布与其结构密切相关，不同取代基修饰下的二聚苯撑乙烯的电子光谱发生红移，且随取代基推电子能力加强红移显。电子光谱跃迁主要是最高占据轨道向最低空轨道之间的π－π^*跃迁，计算结果和实验吻合得很好。
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| 关 键 词： | 聚对苯撑乙烯 衍生物 前线分子轨道 ab initio HF 量子化学 电子结构 发光机理 齐聚物 |
| 文章编号： | 1000-9035(2001)03-0129-06 |
| 修稿时间： | 2001年2月27日 |
The studies of electronic structure and protonlum inesent mechanism on the phenylenevinylene and their ramification |
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| PAN Xiu mei ,SU Zhong min ,WANG Rong shun ,TIAN Wen jing ,SHEN Jia cong ,DING Mei_zhong.The studies of electronic structure and protonlum inesent mechanism on the phenylenevinylene and their ramification[J].Journal of Molecular Science,2001,17(3):129-134. |
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| Authors: | PAN Xiu mei SU Zhong min WANG Rong shun TIAN Wen jing SHEN Jia cong DING Mei_zhong |
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| Institution: | PAN Xiu mei 1,SU Zhong min 1,WANG Rong shun 1,TIAN Wen jing 2,SHEN Jia cong 2,DING Mei_zhong 1 |
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| Abstract: | The geometries of Phenylenevinylene and their ramifications have been optimized by using quantum Chemical method ab initio HF. FMO has been analyzed by using the observed spectrum of Phenylenevinylene and their ramifications have been calculated based on the optimized geometries by using CIS. The results indicate that the electronic structure of mode molecular correlates with its geometry. UV-Vis spectra takes place translation under the different substitutional radical. There are some different between the mechanisms of UV-Vis spectrum of the Phenylenevinylene and their ramifications. The results are agreement with experiment results very much. |
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| Keywords: | phenylenevinylene and their ramification observed spectrum ab initio HF |
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