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.
