Liquid-crystalline structure–property relationships in halogen-terminated derivatives of cyanobiphenyl

In this article, we report on the liquid-crystalline properties of two series of halogen-terminated cyanobiphenyl-based materials. Unlike other rod-shaped, halogen-terminated materials reported, these materials do not exhibit the smectic A phase and instead only exhibit nematic liquid-crystal mesomorphism. Comparisons between these materials and analogous unsubstituted materials were made, and the relationships between their molecular structures and phase behaviour are discussed with the aid of molecular modelling at the B3LYP/6-31G* level of density functional theory.