Synthesis, structural characterization, Hirshfeld surface analysis, and theoretical investigations of bis(benzene-1,2-dicarboxylato)bis(4-methylbenzohydrazide)zinc

Abstract

Single crystals of bis(benzene-1,2-dicarboxylato)bis(4-methylbenzohydrazide)zinc (ZPTH), a novel Zn(II) complex of phthalic acid and hydrazide, were grown from aqueous solution by slow evaporation solution growth technique. The compound C32H30N4O10Zn crystallizes in triclinic system with centrosymmetric space group Pī. Its structure is built up from octahedral (ZnO4N2) linked to each other through the phthalate and hydrazide groups. The good crystallinity of the as-grown specimen is confirmed by the powder X-ray diffraction pattern. The band gap energy is estimated using diffuse reflectance data by the application of Kubelka–Munk algorithm. ZPTH exhibits fluorescent emission at 401 nm in the solid state at room temperature. Theoretical calculations were performed using density functional theory (DFT) method. Experimental observations are well supported by theoretical studies.GRAPHICAL ABSTRACT