环己硅烷类液晶化合物的量子化学研究  

Quantum-Chemical Studies on Silacyclohexane-based Liquid Crystal Compounds

作　　者：易行焕[1] 易雪枫 贡雪东[1] 肖鹤鸣[1] 

机构地区：[1]南京理工大学化学系,南京210094

出　　处：《分子科学学报》1997年第2期107-112,共6页Journal of Molecular Science

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．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.

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 

分 类 号：O641[理学—物理化学]