1-乙烯基环己硅烷液晶化合物的量子化学研究——苯基乙烷系列  

QUANTUM-CHEMICAL STUDY ON 1-ETHYLENE SILACYCLOHEXANE-BASED LIQUID CRYSTAL COMPOUNDS

作　　者：易行焕[1] 孙代红[1] 李良超[1] 

机构地区：[1]荆州师范学院化学系,434104

出　　处：《荆州师专学报》2000年第2期79-81,共3页

摘　　要：运用PM3SCF -MO方法 ,通过能量梯度全优化计算 ,给出四种 1 -乙烯基环己硅烷类(苯基乙烷系列)液晶化合物的稳定几何构型、分子的基本性质 (生成热 ,偶极矩 ,第一电离能 ) 。With energy gradient complete optimization,PM3 in SCF-MO calculations have been performed to obtain four molecular geometry configurations of 1-ethylene-silacyclohexane-based liquid crystal compounds.Some molecular properties (heat of formation and dipole moment etc.) are also obtained.The calculated results are discussed in detail relating the classical organic electronic theory.

关 键 词：环己硅烷液晶化合物 PM3方法 分子几何构型 生成热 偶极矩 苯基乙烷 

分 类 号：O641.121[理学—物理化学] O753.2[理学—化学]