Structural, optical, laser damage, NLO and theoretical analysis of L -histidine L -aspartate monohydrate crystals

The novel semi-organic single crystals of L-histidine L-aspartate monohydrate (LHLAM) are grown by the solvent evaporating method. The grown LHLAM crystal systems have been analyzed by XRD and it shows that the monoclinic system with corresponding lattice parameter is identified. From the FTIR and FTRAMAN analyses shows the existence of a variety of characteristic functional groups are present in LHLAM crystal. The UV-transmittance spectrum illustrates that the optical nature of the grown LHLAM crystals. The powder second harmonic generation efficiency and the laser-induced surface damage value of the grown LHLAM crystal were studied. In addition to that, by using DFT studies (B3LYP/6-31G++(d,p)) to compute the electronic properties of LHLAM crystal such as polarizability, hyperpolarizability, molecular orbital and dipole moments. © 2020 Elsevier B.V.