STRUCTURE AND NONLINEAR-OPTICAL PROPERTIES OF PHOSPHINE OXIDE DERIVATIVES

The crystal structures of three different phosphine oxides derivatives possessing high quadratic susceptibilities, beta, in solution have be en investigated by X-ray diffraction. Slight modification of the trans mitter chain leads to an acentric molecule, however, it is shown that these polar molecules have specific arrangements in the crystalline st ate, leading to a weak non-linear optical (NLO) response. The crystall ographic data were entered into the MOPAC program to calculate the qua dratic hyperpolarizability of each structure. The results were compare d to those obtained by the use of standard internal data of the MOPAC program.