| 1-甲氧基环己硅烷类液晶物的理论研究 |
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| 引用本文： | 易行焕,李良超,冯志云.1-甲氧基环己硅烷类液晶物的理论研究[J].黄冈职业技术学院学报,1999(3). |
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| 作者姓名： | 易行焕 李良超 冯志云 |
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| 作者单位： | 荆州师专
(易行焕，李良超)，荆州师专(冯志云) |
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| 摘 要： | 运用AM1和PM3两种SCF-MO方法,通过能量梯度全优化计算,给出5种1-甲氧基环己硅烷类液晶化合物(联苯基乙烷类系列)的稳定几何构型、电子结构和生成热、偶极矩、前沿轨道能级等性质,并结合有机电子理论进行了分析和讨论。
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| 关 键 词： | 环己硅烷类液晶化合物 分子几何构型 电子结构 生成热 偶极矩 |
QUANTUM-CHEMICAL STUDIES ON 1-METHOXY- SILACYCLOHEXANE-BASED LIQUID CRYSTAL COMPOUNDS |
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| Yi Xinghuan Li Liangchao Feng ZhiyunYi Xinghuan Assoc. Prof. , Dept. of Jingzhou Teachers College,Jingzhou ,China..QUANTUM-CHEMICAL STUDIES ON 1-METHOXY- SILACYCLOHEXANE-BASED LIQUID CRYSTAL COMPOUNDS[J].Journal of Huanggang Polytechnic,1999(3). |
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| Authors: | Yi Xinghuan Li Liangchao Feng ZhiyunYi Xinghuan Assoc Prof Dept of Jingzhou Teachers College Jingzhou China |
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| Institution: | Yi Xinghuan Li Liangchao Feng ZhiyunYi Xinghuan Assoc. Prof. , Dept. of Jingzhou Teachers College,Jingzhou 434100,China. |
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| Abstract: | With energy gradient complete optimization, AMI and PM3 in SCF-MO calculations have been performed to obtain five molecular geometry configurations of 1-methoxy-silacyclohexane-based liquid crystal compounds. The electronic structures and some molecular properties (heat of formation and dipole moment etc. ) are also obtained. The calculated results are discussed in detail relating the classical organic electronic theory. |
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| Keywords: | silacyclohexane-based liquid crystal compound molecular geometry electronic structure heat of formation dipole moment |
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