Chemical Physics Letters, Vol.440, No.1-3, 116-120, 2007
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. (c) 2007 Elsevier B.V. All rights reserved.