Molecular conformation and arrangement of a disc like compound by semi-empirical calculations

Abstract

The 2, 3, 6, 7, 10, 11 hexahydroxy triphenylene hexapropylester, a disc like molecule belonging to a series of compounds, some of which show a new mesomorphic and thermotropic phase has been studied by semi-empirical conformational analysis. In the preferential conformation, propyl ester chains are alternatively situated about and under the triphenylene core, the ester group making an angle of 56° with this latter. Molecules are associated in very stable pairs, with a rather specific configuration. A molecular arrangement in columns is proposed.