摘要
运用AM1和PM3两种SCF-MO方法,通过能量梯度全优化计算,给出了25种环己硅烷类液晶化合物的稳定几何构型、电子结构和生成热、偶极矩等基本性质。联系有机电子结构理论进行了讨论。
AMI and PM3 SCF - MO calculations have been performed to obtain molecular geometries of 25 silacyclohexane - based liquid crystal compounds by energy gradient completed optimization. The electronic structure and some molecular properties (heat of formation and dipole moment) are also obtained. The calculated results are discussed in detail relating to classical organic electronic theory.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1998年第4期315-319,共5页
Chinese Journal of Organic Chemistry
关键词
环己硅烷类
液晶化合物
联苯基乙烷类
量子化学
silacyclohexane - based compounds, liquid crystal, AMI method, PM3 method, molecular geometry, heat of formation, dipole moment
