分子動力学シミュレーションによるノルコロール誘導体が形成するカラムナー液晶の構造解明

抄録

It was found that norcorroles having alkoxy parts at the meso-aryl units exhibit the columnar liquid crystals. However, the details of the molecular stacking structure of columnar liquid crystals were not fully understood only by experiments. In this study, we performed molecular dynamics (MD) simulations for the columnar liquid crystals formed by norcorrole derivatives to elucidate their structures at the microscopic scale. The results obtained from MD simulations showed that the columnar structure formed by trimers with partial overlapping in an alternating manner was stable in the columnar liquid crystals.