Computational molecular structure analysis, electronic properties (HOMO-LUMO, MEP), Hirshfeld surface analysis and third order nonlinear optical profiling of ninhydrin derivative with Z-scan studies

Abstract

4b,7,9b-trihydroxy-4bH-benzo[d]indeno[1,2-b]furan-10(9bH)-one (THBIFO) single crystals were grown by slow evaporation solution growth technique. The defects free THBIFO single crystal was characterized by single crystal X-ray diffraction (SXRD) analysis and showing the lattice parameters and space group. Through hirshfeld surface analysis, the different inter and intra molecular contacts present within the crystal were visualized, and their percentage contribution was quantified using the 2D finger print plot. FT-IR spectral studies have elucidated the presence of different functional groups present in the THBIFO crystal. The molecular electrostatic potential (MEP), molecular geometrical parameters, frontier molecular orbital and TD-DFT calculation of the THBIFO crystal were theoretically investigated by Density Function Theory calculations. From the photoluminescence experiment at 591 nm excitation wavelength, the violet emission spectrum was observed. NLO properties were also validated by the results of the Z-scan technique.