Synthesis, structural characterization and Hirshfeld surface analysis of tris(3-methylbenzohydrazide)-zinc tetrachloro-zincate hydrate

Abstract Tris(3-methylbenzohydrazide)-zinc tetrachloro-zincate hydrate (TMZT) crystals were grown by slow evaporation solution growth technique. The characteristic functional groups present in the molecule are confirmed by FT-IR analysis. The X-ray powder diffraction analysis has been performed to scrutinize the phase purity of the solids. The single-crystal X-ray diffraction analysis of the crystal containing two different environmental coordination like distorted octahedral and tetrahedral geometry. The band gap energy was estimated by the application of Kubelka–Munk algorithm. Theoretical calculations were done by density functional theory method to derive the dipole moment, polarizability and hyperpolarizability. Investigation of the inter and intramolecular interactions and crystal packing using Hirshfeld surface analysis derived by single-crystal XRD data, reveals the close contacts associated with strong interactions.