Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

Abstract

The crystal structure of 1, 3-propanediol bis (4-aminobenzoate) has been determined by single crystal X-ray diffraction. The UV-vis spectra have been characterized experimentally. The nonlinear optical properties were investigated with the density functional theory method. The calculated first hyperpolarizability values are 7.69×10-30, 14.22×10-30 and 26.66×10-30 esu for the monomer, dimmer and trimer structure of the compound. The results show that the compound has high hyperpolarizability and the hyperpolarizability multipled along with the increasing number of the molecules.