A simple theory of molecular organization in fullerene containing liquid crystals

TL;DR

This paper introduces a simple molecular theory that models the self-organization of fullerene-containing liquid crystals by dividing molecules into blocks with specific interactions, successfully explaining their phase behavior.

Contribution

It presents a novel block-based lattice model linking molecular structure to liquid crystal organization, accommodating various architectures and conformations.

Findings

The theory accurately predicts phase behavior of fullerene liquid crystals.

Model accounts for different molecular architectures and conformations.

Simplified approach effectively explains complex self-organization phenomena.

Abstract

Systematic efforts to synthesise fullerene containing LCs have produced a variety of successful model compounds. We present a simple molecular theory relating the self-organisation observed in these systems to their molecular structure. The interactions are modelled by dividing each molecule into a number of sub-molecular blocks to which specific interactions are assigned. Three types of blocks are introduced, corresponding to fullerene units, mesogenic units, and non-mesogenic linkage units. The blocks are constrained to move on a rectangular 3-dimensional lattice and molecular flexibility is allowed by retaining a number of representative conformations within the block representation of the molecule. Calculations are presented for a variety of molecular architectures including twin mesogenic branch mono-adducts of C60, twin dendro-mesogenic branch mono-adducts and conical (badminton shuttlecock) multi-adducts of C60. In spite of its many simplifications, the theory accounts remarkably well for the phase behaviour of these systems.