Theoretical studies on vibrational spectra and nonlinear optical property of l-arginine phosphate monohydrate crystal

Linear and nonlinear optical properties of the organic–inorganic hybrid crystal, l-arginine phosphate monohydrate crystal have been investigated by the first-principles calculation as well as the electronic and vibrational properties. The calculated nonlinear optical coefficients agreed well to the experimental data. The results showed both organic and inorganic structural building blocks contribute to the large nonlinear optical activities of this crystal and the significant contribution of the intermolecular hydrogen bonds. The absorption-edges on both IR and UV sides of LAP crystal have been estimated and the structure–property relationship has been discussed. The study is helpful to the further development of l-arginine phosphate monohydrate crystal analogs with improved nonlinear optical properties.