抄録
Structure of a liquid crystalline (LC) phase of a non-peripheral octa-alkyl substituted phthalocyanine derivative was investigated by molecular dynamics (MD) simulations. Columnar hexagonal LC phase was spontaneously obtained with heating-up MD simulation stating with the crystal structure obtained by X-ray diffraction study. In the simulated structure, the phthalocyanine core normal vectors are tilted 46° from the column axis within each column, but the tilting directions are disordered between columns.
