Role of molecular shape on bent-core liquid-crystal structures

We show how frustrations in molecular packing generated by molecular substitutions and electrostatic potentials necessitate a local C-1 symmetry and lead to spontaneous polarization splay and layer bending in bent-core liquid crystals. By estimation of the entropic changes due to curvature, we calculated the elastic constants that drive the spontaneous layer bend and polarization splay and obtained length scales of these deformations. Finally, we propose a structural phase diagram which describes how the experimentally observed helical superstructures, layer undulation, polarization splay, and spontaneous fiber formation depend on the direction and magnitude of the spontaneous polarization.