| 溶剂极性对聚硅烷性质影响的理论研究 |
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| 引用本文： | 赵景祥,戴柏青.溶剂极性对聚硅烷性质影响的理论研究[J].分子科学学报,2007,23(2):140-142. |
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| 作者姓名： | 赵景祥 戴柏青 |
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| 作者单位： | 哈尔滨师范大学化学系,黑龙江,哈尔滨,150080 |
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| 基金项目： | 哈尔滨师范大学校内基金 |
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| 摘 要： | 在密度泛函理论B3LYP/6-311G**水平上,通过自洽反应场(SCRF)系统研究了溶剂的极性对聚硅烷Si6H14基态分子结构、Natural电荷分布及能量性质的影响,发现溶剂效应对聚硅烷Si6H14几何结构影响不大,而Natural电荷分布、能量有不同程度的变化.
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| 关 键 词： | 聚硅烷 溶剂效应 密度泛函理论 NBO |
| 文章编号： | 24359301 |
| 修稿时间： | 11 3 2006 12:00AM |
Theoretical study of the effect of sovlent(THF) on the properties of polysilanes |
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| ZHAO Jing-xiang,DAI Bai-qing.Theoretical study of the effect of sovlent(THF) on the properties of polysilanes[J].Journal of Molecular Science,2007,23(2):140-142. |
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| Authors: | ZHAO Jing-xiang DAI Bai-qing |
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| Institution: | Department of Chemistry, Harbin Normal University, Harbin 150080, China |
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| Abstract: | The density functional theory B3LYP/ 6-311G** was employed to study the influence of solvent(THF) on the geometrical conformations,natural electronic distributions and energy properties of polysilances(Si6H14).The calculated results indicated that the influence of solvent is of little on geometry of Si6H14,but some changes for natural electronic distributions and energy gap can be observed. |
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| Keywords: | polysilanes solvent density functional theory NBO |
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