Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties

In a joint experimental and theoretical effort in the development of new ferroelectric liquid crystals for nonlinear optical applications, we present here a computational study of the second harmonic generation properties of a family of sulfinate-based ferroelectric liquid crystals. The static and dynamic first hyperpolarizabilities of those molecules are investigated using the ab initio time-dependent Hartree–Fock approach. Comparison with reference systems demonstrates the high potential of the presented compounds towards applications as nonlinear optical ferroelectric liquid crystals.