STRUCTURE AND ORDER OF THE DISCOTIC COMPOUND 2,3,6,7,10,11-HEXAKISPENTYLOXYTRIPHENYLENE AS REVEALED BY DIFFRACTION AND MOLECULAR SIMULATIONSTUDIES

The aggregate structure of the discotic compound 2,3,6,7,10,11-hexakis pentyloxytriphenylene (HPT) was studied both for the crystalline state and the liquid crystalline state by using electron crystallography an d a molecular simulation approach. In the crystalline state, HPT was f ound to adopt an orthorhombic P-2212 space group with cell parameters a = 36.73 Angstrom, b = 27.99 Angstrom and c = 4.91 Angstrom. Molecula r packing calculations were conducted to elucidate the molecular confo rmation and mutual orientational characteristics in the different stat es. Phase transitions and relationships are discussed from a structura l point of view.