运用 Ａ Ｍ１ 和 Ｐ Ｍ３ 两种 Ｓ Ｃ Ｆ Ｍ Ｏ 方法，通过能量梯度全优计算给出了１４ 种１ － 烷基环己硅烷衍生物液晶化合物分子的稳定几何构型、电子结构和生成热、偶极矩、电离能等分子性质．联系有机电子理论进行了分析和讨论 The stable geometries, electronic structures and heat of formation of the molecules of liquid crystal compounds of 14 kinds of 1-alkylcyclohexasilane derivatives were given by the full-energy energy gradient calculation method using two kinds of S C FM O methods, A M1 and P M3 , Dipole moment, ionization energy and other molecular properties. Contact organic electronic theory was analyzed and discussed