Crystal growth, Hirshfeld surface, quantum chemical calculations, optical, photoluminescence and thermal analyses of sodium D-isoascorbate monohydrate single crystal

•The NDAM crystalize in an orthorhombic crystal system.•The calculated dipole moment (μ) of the NDAM molecule is 4.4837 Debye.•The cut-off wavelength is found to be 300 nm.•The emission was observed between 350 and 580 nm. The metal-organic sodium D-isoascorbate monohydrate (NDAM) crystal was from grown slow evaporation technique. The NDAM crystal belongs to an orthorhombic crystal system. The vibrational assignments of NDAM molecules were found using FTIR and FT-Raman studies. The predominant O…H interactions are observed in the dnorm surface. The calculated dipole moment (μ) of the NDAM molecule is 4.4837 Debye. The chemical hardness of the title molecule is found to be 1.5405 eV. The isoascorbate ring moiety contains the HOMO value of NDAM. The highest Mulliken charge value was observed in Na8 (+0.6439). The fragment orbitals O, N, H, and C are donated to the formation of the molecular orbital. The H atoms have the strongest attraction. The NBO is used to calculate the stabilization energy of inter and intramolecular interactions of NDAM. The SHG behaviour of NDAM crystal was confirmed using Kurtz powder SHG technique. The emission was observed between 350 and 580 nm. The thermal studies of the NDAM crystal were found by TGA/DTG analysis. [Display omitted]