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。
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.
出处
《湖北农学院学报》
1999年第2期174-178,共5页
Journal of Hubei Agricultural College
关键词
环己硅烷类
液晶化合物
AM1法
PM3法
几何构型
silicacyclohexane-based compounds
liquid crystal
AM1 method
PM3 method
molecular
geometry
electronic structure
heat of formation.
