| 1-苯基环己硅烷类液晶化合物的量子化学研究──联苯基乙烷系列 |
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| 引用本文： | 易行焕!化学系,孙代红!化学系,易瑞洁!化学系,李良超!化学系.1-苯基环己硅烷类液晶化合物的量子化学研究──联苯基乙烷系列[J].长江大学学报(社会科学版),1999(2). |
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| 作者姓名： | 易行焕!化学系 孙代红!化学系 易瑞洁!化学系 李良超!化学系 |
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| 摘 要： | 运用ＰＭ３ 和ＡＭ１ 两种ＳＣＦ－ ＭＯ 方法，通过能量梯度全优化计算，给出了５ 种１－ 苯基环己硅烷类液晶化合物的稳定几何构型、电子结构和生成热、偶极矩等基本性质，并联系有机电子结构理论进行了讨论
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| 关 键 词： | 环己硅烷类液晶化合物 MA1法 PM3法 分子几何构型 生成热 偶极矩 |
QUANTUM-CHEMICAL STUDIES ON 1-PHENYL- SILACYCLOHEXANE-BASED LIQUID CRYSTAL COMPOUNDS -4-(2-(TRANS-SILACYCLOHEXYL)ETHYL)BIPHENYL SERIES |
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| Yi Xinghuan,Sun Daihong,Yi Ruijie,Li Liangchao.QUANTUM-CHEMICAL STUDIES ON 1-PHENYL- SILACYCLOHEXANE-BASED LIQUID CRYSTAL COMPOUNDS -4-(2-(TRANS-SILACYCLOHEXYL)ETHYL)BIPHENYL SERIES[J].Journal of Yangtze University:Social Sciences,1999(2). |
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| Authors: | Yi Xinghuan Sun Daihong Yi Ruijie Li Liangchao |
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| Institution: | Department of Chemistry |
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| Abstract: | PM3 and AM1 SCF-MO calculation have been performed to obtain molecular geometries of 5 silacyclohexane-based liquid crystal compounds by energy gradient completed optimization.The electronic structure and some molecular properties (heat of formation and dipole moment) are also obtained.The calculated results are discussed in detail by classical organic electronic theory. |
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| Keywords: | silacyclohexane-based compounds liquid crystal AM1 method PM3 method molecular geometry heat of formation dipole moment |
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