Crystal Growth, Structural, Hirshfeld Surface, Computational, Nonlinear Optical and Photoluminescence Properties of Lithium D-isoascorbate Monohydrate Crystal

The lithium D-isoascorbate monohydrate (LDAM) crystal has been grown by the solution growth technique. The lattice parameter of the LDAM crystal was confirmed by X-ray diffraction analysis. The functional groups of the grown crystal were confirmed by Fourier transform infrared(FTIR) and Fourier transform Raman (FT-Raman) spectral analyses. In the d norm surface, red represents the negative value and blue indicates the positive value. The highest occupied molecular orbital (HOMO) energy is determined to be -5.5306 eV. From the ultraviolet–visible-near-infrared (UV–Vis-NIR) analysis, the grown crystal has no absorption in the entire Vis–NIR region. The density of states (DOS) spectra is used to find out the density states of the molecular interaction. The Mulliken atomic charges vary from 0.5303 to -0.0170. The total electron density is characterised by the molecular electrostatic potential (MEP) surface. The inter- and intramolecular interactions of the LDAM were studied using natural bond orbital (NBO) analysis. The nonlinear behaviour of the grown crystal is confirmed using second harmonic generation (SHG). The photoluminescence(PL) analysis shows that the grown crystal has blue, violet and green emission peaks.