Calculation of the Structure and Properties of Optical Nonlinear Fluorine-Containing Chromophores

Possible modifications of chromophore structures with nonlinear optical properties by bonding F atoms and F-containing groups to the acceptor site of the molecules are considered. Quantum chemical calculations of dipole moments and first hyperpolarizability were performed for several nonlinear chromophores based on N-ethyl- N-(2-hydroxyethyl)-4-phenylazoaniline and modified by the addition of F atoms and F-containing groups to the acceptor site. Positions of maxima in the electronic absorption spectrum and the Mulliken charges on the atoms are found. It is shown that addition of F atoms and F-containing groups to the chromophore acceptor site changes (increases) the efficiency parameter, defined as the product of the dipole moment and the first hyperpolarizability. The main parameters of a waveguide modulator made of an electro-optical polymer composite with F-containing chromophores embedded in it are estimated.