环己硅烷类液晶化合物的量子化学研究—联苯基乙烷类系列  

Quantum - Chemical Studies on Silacyclohexane - based Liquid Crystal Compounds- 4 - (2 - (trans - silacyclohexyl)ethyl) Biphenyl Series

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：《有机化学》1998年第4期315-319,共5页Chinese Journal of Organic Chemistry

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25种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。联系有机电子结构理论进行了讨论。AMI and PM3 SCF - MO calculations have been performed to obtain molecular geometries of 25 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 relating to classical organic electronic theory.

关 键 词：环己硅烷类 液晶化合物 联苯基乙烷类 量子化学 

分 类 号：O753.2[理学—晶体学] O627.41