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