| 聚吡啶PPY性质的量子化学研究 |
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| 引用本文： | 王司雷,李明,申伟,李英,张宝辉.聚吡啶PPY性质的量子化学研究[J].西南农业大学学报,2007,29(1):25-30. |
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| 作者姓名： | 王司雷 李明 申伟 李英 张宝辉 |
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| 作者单位： | 西南大学化学化工学院,重庆400715 |
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| 基金项目： | 教育部重点研究项目（104263）. |
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| 摘 要： | 采用密度泛函（DFT）B3LYP方法，在6-31G＊基组水平对聚吡啶分子PPY进行计算，找出了结构稳定性与电子性质的变化规律；并对其能带结构与态密度进行了分析与探讨．
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| 关 键 词： | 聚吡啶 电子性质 能带 态密度 |
| 文章编号： | 1000-2642（2007）01-0025-06 |
| 修稿时间： | 2006-05-17 |
Quantum Chemistry Studies on the Properties of Poly (2,5-pyridinediyl)(PPY) |
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| WANG Si-lei, LI Ming, SHENG Wei, LI Ying, ZHANG Bao-hui.Quantum Chemistry Studies on the Properties of Poly (2,5-pyridinediyl)(PPY)[J].Journal of Southwest Agricultural University,2007,29(1):25-30. |
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| Authors: | WANG Si-lei LI Ming SHENG Wei LI Ying ZHANG Bao-hui |
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| Institution: | School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China |
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| Abstract: | The molecular structures of poly(2,5-pyridinediyl)(PPY)series have been optimized at DFT B3LYP/6-31G* computational level by means of quantum chemical study.The relationship between struc- tural Stability and electronic properties was investigated.Meantime,the energy band structures and densi- ty of state of poly(2,5-pyridinediyl)(PPY)were analyzed. |
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| Keywords: | poly(2 5-pyridinediyl)(PPY) electronic property band structure density of state |
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