Single crystal growth, crystal structure and characterization of a novel crystal: l-arginine 4-nitrophenolate 4-nitrophenol dehydrate (LAPP)

A novel organic crystal, l-arginine 4-nitrophenolate 4-nitrophenol dehydrate (LAPP), synthesized and grown from aqueous solution, is presented. X-ray single diffraction shows that LAPP belongs to the monoclinic crystallographic system with space group P21. FT-IR and UV/vis/NIR transmission spectra have been employed to characterize the crystal. The computational calculation based on the density functional theory at the B3LYP/6-31G (d, p) level has been used to compute the first-order hyperpolarizability of LAPP relating to different molecular models. The morphology, nonlinear characteristic and thermal stability of the crystal have also been investigated.

► Novel optical crystal has been grown in aqueous solution. ► Optical and chemical properties of the crystal have been characterized. ► Computational modeling is employed in different molecular models. ► Crystal is as high as urea in the SHG efficiency and is phase-matchable.