|
|||||
|
|
| 两种苯乙烯吡啶类配体光谱性质的理论研究 | |
| 引用本文： | 蒋雪月,张坤,杜娜娜,薛照明,郝凌云. 两种苯乙烯吡啶类配体光谱性质的理论研究[J]. 光谱实验室, 2010, 27(1): 1-5 |
| 作者姓名： | 蒋雪月 张坤 杜娜娜 薛照明 郝凌云 |
| 作者单位： | 1. 阜阳师范学院化学化工学院分析教研室,安徽省阜阳市清河东路,741,号,236041 2. 安徽大学化学化工学院,合肥市,230039 |
| 基金项目： | 2008年度安徽省高层次人才引进及创新创业资助项目(2008Z038);;安徽省教育厅自然科学基金项目(KJ2007B227) |
| 摘 要： | 采用密度泛函理论(DFT)在B3LYP/6-31G水平上对两种苯乙烯吡啶配体的结构进行了全优化,研究了分子的几何构型、电荷布居、单点能、振动光谱、吸收光谱及荧光光谱。这些分子有较好的平面性,为超共轭体系,有较强的荧光,随着取代基供电子能力的增加,荧光光谱红移。 |
| 关 键 词： | 苯乙烯吡啶 量子化学 光谱性质 |
Theoretical Study on Spectral Properties of Two Styryl pyridine Ligands |
|
| JIANG Xue-Yue,ZHANG Kun,Du Na-Na,Xui Zhao-Ming,HAO Ling-Yun. Theoretical Study on Spectral Properties of Two Styryl pyridine Ligands[J]. Chinese Journal of Spectroscopy Laboratory, 2010, 27(1): 1-5 | |
| Authors: | JIANG Xue-Yue ZHANG Kun Du Na-Na Xui Zhao-Ming HAO Ling-Yun |
| Affiliation: | Department of Chemistry and Chemical Engineering;Fuyang Normal College;Fuyang;Anhui 236041;P.R.China;College of Chemistry and Chemical Engineering;Anhui University;Hefei 230039;P.R.China |
| Abstract: | The structures of two styrylpyridine ligands were fully optimized by density function theory(DFT)at the B3LYP/6-31G level.The geometry,charge population,single-point energy,infrared(IR),ultraviolet(UV)and fluorescence(FL)spectra were studied.The calculation results suggest that these compounds with planar structures are hyperconjugation systems.The wavelength of the fluorescence spectra increases with the electron donating ability of the substituents. |
| Keywords: | Styrylpyridine Quantum Chemistry Spectral Property |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |