| 环己硅烷类液晶化合物的量子化学研究 |
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| 引用本文： | 易行焕,易雪枫,贡雪东,肖鹤鸣.环己硅烷类液晶化合物的量子化学研究[J].分子科学学报,1997(2). |
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| 作者姓名： | 易行焕 易雪枫 贡雪东 肖鹤鸣 |
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| 作者单位： | 南京理工大学化学系!南京，210094 |
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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20种环己硅烷类（苯基乙烷系）液晶化合物的稳定几何构型、电子结构和基本性质．联系有机电子结构理论进行了细致的讨论．
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| 关 键 词： | 环己硅烷类液晶化合物 AM1法 PM3法 分子几何构型 电子结构 |
Quantum-Chemical Studies on Silacyclohexane-based Liquid Crystal Compounds |
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| Yi Xinghuan, Yi Xuefeng, Gong Xuedong ,Xiao Heming.Quantum-Chemical Studies on Silacyclohexane-based Liquid Crystal Compounds[J].Journal of Molecular Science,1997(2). |
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| Authors: | Yi Xinghuan Yi Xuefeng Gong Xuedong Xiao Heming |
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| Abstract: | AM1 and PM3 SCF-MO calculations have been performed to obtain molecular geometrles of 20 silacyclohexane-based liqtud crystal compounds by energy gradient completed optimization. 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 Compounds Liquid Crystal AM1 method PM3 method Molecular Geometry Electronic Structure |
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