Combined experimental and theoretical investigation of l-Histidinium trichloro zinc: a novel nonlinear optical material

The l-Histidine based first metal organic NLO crystal, l-Histidinium trichloro zinc (HZC) is successfully grown from slow evaporation method. The experimental and theoretical investigations performed exploitation in the field of nonlinear optics. Single crystal X-ray diffraction study confirms the crystal belongs to orthorhombic system with the space group P212121. The crystal has wide optical transmission window from 302 to 1000 nm. TGA/DSC shows the compound has high melting point (200 °C) away its family. Optimized molecular geometry, molecular orbital analysis and hyperpolarizability calculations are carried out using density functional theory. The energy gap of HOMO–LUMO expresses the intramolecular charge transfers in the molecule. Hirshfeld surface analysis exposes that H‧‧‧Cl and Cl‧‧‧H are the strongest hydrogen bond interactions. Theoretical calculation implies that first-order polarizability is 8 times greater than urea. The results revealed that the HZC may useful for optoelectronic applications.