Structure and non-linear optical properties of phosphine oxide derivatives

Abstract

The crystal structures of three different phosphine oxides derivatives possessing high quadratic susceptibilities, β, in solution have been investigated by X-ray diffraction. Slight modification of the transmitter chain leads to an acentric molecule; however, it is shown that these polar molecules have specific arrangements in the crystalline state, leading to a weak non-linear optical (NLO) response. The crystallographic data were entered into the MOPAC program to calculate the quadratic hyperpolarizability of each structure. The results were compared to those obtained by the use of standard internal data of the MOPAC program.