A Theoretical Study of Mesogenic Disc-like Compounds: the Hexa-n- Alkoxy and Hexa-n-Alkanoyloxy Truxenes Series

Abstract

This paper presents semi-empirical calculations on the molecular arrangement of a series of truxenes hexaesters and hexaethers, disc-like mesogenic molecules. A preliminary CNDO study shows that the most probable structure of the fluorene is plane. Preferential conformation of the aliphatic chains in an isolated molecule is established. Aliphatic chains in hexaether are perpendicular to the core of the molecules and they stay in the two half-spaces separated by the plane of the core. The interactions between two molecules of ester derivatives show the existence of several conformations and are discussed in this paper.