Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR FT-Raman spectroscopies, optical absorption photoluminescence behavior. The title belongs to the triclinic space group P1¯, in crystal structure, inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− free water molecules, linked together O–H···Cl hydrogen bonds halogen···halogen interactions. In addition, Hirshfeld surfaces 2D fingerprint plots estimate weak intermolecular interactions accountable for generation packing. optimized geometry, vibrational frequencies various thermodynamic parameters calculated using density functional theory (DFT) methods agreement with experimental values. theoretical calculations were performed DFT method WB97XD/Lanl2dz basis set levels we discussed topological analysis atoms molecules (AIM) BCP point. A detailed interpretation IR Raman spectra reported. Additionally, simulated spectrum satisfactorily coincided UV-Visible spectrum. wide band gap exceeding 4 eV recorded. (PL) through two bands successively 453 477 nm. Ultimately, antimicrobial activity enzymatic inhibition assays complex also investigated microbial strains, agar diffusion method, minimum inhibitory concentration (MIC) determination, lipase phospholipase A2 inhibition.