Crystal growth, structural, optical, thermal, DFT and Z-scan analyses of Imidazolium 3,4-dinitrobenzoate crystal

Abstract

The organic crystal of imidazolium 3,4-dinitrobenzoate single crystal was grown by slow evaporation solution method using methanol as a solvent. The grown crystal structure was confirmed by single crystal X-ray diffraction (SXRD) analysis. The chemical characterization including 1H and 13C NMR was performed. The presence of functional groups is confirmed by FTIR and FT-Raman analyses. The intermolecular interactions of the imidazolium 3,4-dinitrobenzoate molecule are determined using Hirshfeld surface analysis. The UV–Vis-NIR absorption spectrum reveals that there is no absorption peak after 360 nm to 1200 nm. The violet and blue emissions were observed in the photoluminescence (PL) study. The thermal stability of the title crystal is determined using TG/DTG analysis. The DFT study on the imidazolium 3,4-dinitrobenzoate crystal provided additional information on geometrical, electrical, and structural characteristics. The HOMO-LUMO, natural bond orbital analysis (NBO), molecular electrostatic potential (MEP), the density of states (DOS), the crystal's dipole moment, polarizability, and hyperpolarizability analyses are used to find out structural, electrical, and optical properties of the title crystal. The Z-scan technique was used to find out the crystal's third-order nonlinear optical (NLO) characteristics.