Structure and spectral properties of l-histidinium dipicrate dihydrate

Single crystals of l-histidinium dihydrate dipicrate (LHDD), a novel organic NLO material, have been grown by solvent evaporation-solution growth technique. LHDD crystals were examined by elemental analysis and spectroscopy analyses such as FT-IR, 1H NMR, 13CNMR and UV-visible. Thermal analyses were carried out to characterise the thermal behaviour and stability of LHDD. The structure of LHDD was optimised by quantum chemical calculation based on Discrete Functional Theory (DFT) using experimental XRD structural data. The energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and first-order hyperpolarisability were calculated.