Chin. J. Org. Chem. ›› 1998, Vol. 18 ›› Issue (4): 315-319. Previous Articles     Next Articles

Original Articles

环己硅烷类液晶化合物的量子化学研究: 联苯基乙烷类系列

易行焕;易雪枫;贡雪东;肖鹤鸣   

  1. 南京理工大学化学系
  • 发布日期:1998-08-25

Quantum-chemical studies on silacyclohexane-based liquid crystal compounds: 4-(2-(Trans-silacyclohexyl) ethyl) biphenyl series

YI XINGHUAN;YI XUEFENG;Gong Xuedong;XIAO HEMING   

  • Published:1998-08-25

AM1 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.

Key words: DIPOLE MOMENTS, DIPHENYL P, CONFIGURATION, CYCLOHEXANE P, GRADIENT ALGORITHM, SILANE P, ETHANE P, FORMATION HEAT, ELECTRONIC STRUCTURE, LIQUID CRYSTAL

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