Crystal growth, structural, nonlinear, optical and theoretical investigations of L-histidinium trichloroacetate single crystals

The semi-organic nonlinear optical materials, L-histidinium trichloroacetate (LHTCA) single crystals are prepared by using solvent evaporation method. The prepared LHTCA crystal structures were analysed by X-ray examination. The UV–visible optical transparency of the grown crystal was accessed in the range of 200–1200 nm and it shows the LHTCA has high optical transparency in the UV region. From the Kurtz and Perry powder SHG method shows the NLO assets of the crystal, also laser damage threshold studies are analysed, and the grown crystals show the suitability for NLO applications. The quantum chemical computations have been carried out through DFT. It recognizes the geometrical and electronic structural properties, such as FMO, MEP and hyperpolarizability of the crystal and it suggests various intermolecular interactions especially hydrogen bonding. The various functional groups were analysed using FTIR and Raman spectra and the vibrational frequencies from experimental and theoretical values were evaluated. From the above analyses, the solution grown LHTCA crystal is suitable for NLO applications.