环己硅烷衍生物液晶化合物的量子化学研究  

QUANTUM CHEMISTRY STUDY ON SILICACYCLOHEX ANE DERIVATIVE BASED LIQUID CRYSTAL COMPOUNDS

作　　者：易行焕[1] 李良超[1] 杨延民[2] 

机构地区：[1]荆州师范学院化学系,荆州434100 [2]四川师范学院化学系,南充637002

出　　处：《四川师范学院学报（自然科学版）》1999年第3期255-259,262,共6页Journal of Sichuan Teachers College(Natural Science)

摘　　要：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．AM 1 and PM 3 SCF MO Calculations have been performed to obtain stable molecular geometrical configuration of 14 1-Alkyl Silicacyclohexane Liquid Crystal Compounds by energy gradient completed opfimization.The electronic structures and some molecular properties(formation heat、dipole moment and ionization energy) are also obtained.The calculated results are discussed in detail relating the organic electronic theory.

关 键 词：液晶化合物 电子结构 量子化学 环己硅烷衍生物 

分 类 号：O627.41[理学—有机化学]