A study of spontaneous polarization for ferroelectric liquid crystals using semiempirical molecular orbital methods

The relationship between molecular structure and spontaneous polarization Ps was investigated for a series of homologous compounds using semiempirical molecular orbital methods (MNDO/AMl). Considering many possible conformations observed in the liquid crystal phase, we found that two averaged molecular properties about specific dipoles play an important role. Furthermore, these factors can be correlated to Ps quantitatively.