PBb10 ネマチック液晶分子の分子軌道法による立体配座、双極子能率、分極率、屈折率の計算

抄録

Conformation, dipole moments, polarizabilities were calculated for ten selected nematogenic compounds with Ab-initio (B3LYP/6-31G(D')level) and semi-empirical MO (AM1/MOPAC) methods, and the results were analyzed in relation to the axes of moment of inertia. Dielectric and optical properties were calculated with Maier-Meier theory.