PAa01 計算化学による液晶化合物の分子構造と相転移温度との関係解析

抄録

Geometries of several liquid crystalline compounds in solution at room temperature are proposed by comparison of experimental UV/vis absorption spectra with calculated ones. in the case of biphenyl compounds calculated in this study, the UV/vis absorption spectra are very sensitive to changes in the torsion angle between aromatic rings, and this torsion angle is remarkably affected by the nature of the substituent at the para-position. It was found that calculated polarizabilities using geometries which could reproduce experimental UV/vis absorption spectra have a good qualitative relation with clearing points observed.