CALCULATION OF THE STRUCTURE AND PROPERTIES OF OPTICAL NONLINEAR FLUORINE-CONTAINING CHROMOPHORES

Abstract

Possible modifications of the structure of chromophores that have nonlinear optical properties due to the addition of fluorine atoms and fluorine-containing groups to the acceptor site of the molecule are considered. Quantum chemical calculations of dipole moments and first hyperpolarizability were performed for a number of nonlinear chromophores based on N-ethyl-N-(2-hydroxyethyl)-4-phenylazoaniline and modified by the addition of fluorine atoms and fluorine-containing groups to the acceptor site. Positions of maxima in the electron absorption spectrum and the values of Mulliken charges on atoms are also found. It is shown that the addition of fluorine atoms and fluorine-containing groups to the acceptor site of the chromophore molecule leads to a change (increase) in the “efficiency parameter”, defined as the product of the dipole moment by the first hyperpolarizability. The main parameters of a waveguide modulator made of the electrooptical polymer composite with fluorine-containing chromophores embedded in it are estimated.