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 2H NMR studies on two of the popular banana core moieties, analyzed using ab initio structure calculations and the steric ‘inertial frame’ model.