Bis([formula omitted]N-DABCO) magnesium(II) meso-arylporphyrin: Characterization, DFT calculations, catalytic degradation of rhodamine B dye and inhibiting activity of the COVID-19 virus and oxidase enzymes using molecular docking study

Abstract

The present article describes the synthesis of the bis(1,4-diazabicyclo[2.2.2]octane))[meso-tetra(para-chlorophenyl)porphyrinato]magnesium(II) chloroform disolvate with the formula [Mg(TClPP)(DABCO)2]•2CHCl3 (1) and its characterization by 1H NMR, IR, UV/Vis, fluorescence, and mass spectrometry as well as by cyclic voltammetry. The molecular structure of 1 was obtained by single crystal X-ray diffraction technique and the intermolecular interactions in the crystal lattice of 1 were investigated via Hirshfeld surfaces analysis. These electronic and structural properties of complex 1 are typical for pentacoordinated and hexacoordinated Mg(II) reported metalloporphyrins with N-donor axial ligands. The DFT studies on complex 1 were performed at the B3LYP/LANL2DZ levels of theory. The structural characteristics and global reactivity descriptors such as the chemical potential, global hardness, global softness, and the electrophilicity were investigated indicate that the title compound is very reactive and presents an important electron-accepting property.Our new magnesium(II) metalloporphyrin species was tested to be a good inhibitor of two COVID-19 viruses and two oxidase enzymes using docking calculations. Furthermore, complex 1 exhibits encourageant catalytic degradation yield of the Rhodamine B dye.