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 P2FT-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. Highlights: A novel optical crystal has been grown in aqueous solution. The optical and chemical properties of the crystal have been characterized. Computational modeling is employed in different molecular models. The crystal is as high as urea in the SHG efficiency and is phase-matchable.
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