【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。更多还原

【Abstract】 With energy gradient complete optimization, AMI and PM3 in SCF-MO calculations have been performed to obtain five molecular geometry configurations of 1-methoxy-silacyclohexane-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.更多还原