Synthesis, structural investigation, thermal behavior, hirshfeld analysis, DFT computation and molecular docking of a new magnesium diphenate coordination polymer

A new [Mg(OOC-(C6H4)2-COO)(H2O)4]n coordination polymer is synthesized under hydrothermal conditions. Spectroscopic and analytical methods (IR, single crystal X-ray, TGA/DTA) have allowed an accurate description. The titled compound crystallizes in monoclinic system. The combination of the octahedral metal environment and the bis-monodentate coordination mode of the diphenate ligand lead to 1D coordination polymer. The thermal behavior of [Mg(OOC-(C6H4)2-COO)(H2O)4]n studied by TGA/DTA give a detailed decomposition scheme with dehydration temperature, the stability range of the anhydrous complex and the expected MgO final product. A combined experimental and computational study was carried out to investigate the structural, vibrational, and electronic properties of the compound. The optimized geometry and FT-IR spectra were analyzed using DFT. For the electronic study, HOMO–LUMO calculations were performed on a protonated fragment preserving the octahedral environment around Mg(II) in order to obtain a closed-shell model. The HOMO–LUMO energy gap was found to be 4.536 eV. Hirshfeld surface, MEP, and RDG analyses were used to characterize intermolecular interactions. Molecular docking studies revealed a favorable binding affinity with the DNA gyrase B protein from Escherichia coli.