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5种1-甲氧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、前沿轨道能级等性质,并结合有机电子理论进行了分析和讨论。
With energy gradient complete optimization, AM1 and PM3 in SCF-MO calculations have been performed to obtain five molecular geometry configurations of 1-methoxysilacyclohexane-based liquid crystal compounds. The electronic structures and 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.
