Investigating the Core moiety of Banana-Shaped Liquid Crystals using 2H NMR coupled with Quantum Simulations

Bent-core or 'banana-shaped' molecules have displayed an array of novel chiral liquid crystal (LC) phases. However, the descriptions of these molecules as having well defined bend angles, and possibly exhibiting shape-chirality, have limited analytical support. Here, we present a step toward a more detailed understanding of the core moiety in banana molecules in LC phases, with the goal of guiding further molecular design and characterization efforts. We present H-2 NMR studies on two of the popular banana core moieties, analyzed using ab initio structure calculations and the steric 'inertial frame' model.