【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。更多还原

【Abstract】 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.更多还原