| 1—乙烯基环已硅烷类液晶化合物的量子化学研究：联苯基乙烷类系列 |
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| 引用本文： | 易行焕,李良超.1—乙烯基环已硅烷类液晶化合物的量子化学研究：联苯基乙烷类系列[J].湖北农学院学报,1999,19(2):174-178. |
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| 作者姓名： | 易行焕 李良超 |
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| 作者单位： | 荆州师范专科学校化学系 |
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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，给出了５种１－乙烯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、电离能等分子基本性质。联系有机结构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 AM1法 PM3法 几何构型 |
Quantumchemical Studies on 1-Ethylenesilicacyclohexanebased Liquid Crystal Compounds |
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| Yi XinghuanLi Liangchao.Quantumchemical Studies on 1-Ethylenesilicacyclohexanebased Liquid Crystal Compounds[J].Journal of Hubei Agricultural College,1999,19(2):174-178. |
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| Authors: | Yi XinghuanLi Liangchao |
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| Abstract: | Two SCF-MO calculations AM1 and PM3 were performed to obtain molecular
geometries of five 1-ethylenesilicacyclohexanebased liquid crystal compounds by energy
gradient complete optimization. The electronic structures and some molecular properties (heat
of formation and dipole moment etc.) were also obtained. The calculation results were analysed
and discussed in detail relating with the classical organic structural theory. |
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| Keywords: | silicacyclohexane-based compounds liquid crystal AM1 method PM3 method molecular geometry electronic structure heat of formation |
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