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4种1-苯基-4-乙基(2′-对取代苯基)环已硅烷类液晶化合物的稳定几何构型,电子结构和分子的基本性质(生成热,偶极矩等),联系有机电子结构理论进行了细致的讨论。
AM 1 and PM 3 SCF-MO calculations have been performed to obtain molecular geometries of four 1-phenyl-4-ethyl-(2′-substituted phenyl)silacyclohexane-based liquid crystal compounds by energy gradien completed optimization. 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 theroy.
出处
《原子与分子物理学报》
CSCD
北大核心
2000年第1期83-88,共6页
Journal of Atomic and Molecular Physics
基金
湖北省教委科研基金
关键词
环已硅烷类液晶化合物
量子化学
silacyclohexane-based compounds
liquid crystal AM 1 method
PM 3 method
molecular geometry
electronic structure
