Synthesis, spectroscopic characterization of Ag(I), Sm(III) and U(VI) chelates with furfuran derivative, Catalytic activity, DFT and Biological study

Three new Schiff base complexes of silver (I), samarium (III), and uranium (VI) have been prepared by thermal reaction of the metal and the Schiff base” L” prepared by the condensation of furfuran and naphthalene-1,8-diamine. The ligand L and its complexes were specified by using spectroscopic methods IR, 1H NMR, Uv-visible, mass spectroscopic (MS) in addition to elementary analysis, magnetic moment, conductivity and (TGA/DTA), SEM, X-rays (XRD), and PL (photoluminescence) examinations. The nitrogen of the azomethine group and the oxygen atom of the furan ring serve as coordination sites for the ligand, L, which acts as a neutral bidentate-type. The Ag(I) complex has been proposed to have a tetrahedral structure, whilst the uranium (VI) and samarium(III) complexes possess six coordinated octahedral geometries with formulae of [AgL(H2O)2].NO3.2H2O, [SmL3](ClO4)3.H2O and [UO2L2](ClO4)2. Thermal analysis of the complexes indicated the presence of hydrated water molecules in both silver and samarium complexes, besides a coordinated water molecule in the silver complex and confirmed the absence of both hydrated and coordinated water molecules in uranium complex. The magnetic measurements of both Ag(I) and U(VI) complexes proved a diamagnetic property, while the Sm(III) complex was paramagnetic. The conductance measurements of complexes detect their electrolytic nature. The X-ray diffraction pattern of the ligand and its Ag(I) and U(IV) complexes exhibit sharp peaks indicating their crystalline nature, while the Sm(III) complex was found amorphous in nature. All the synthesized compounds except U(VI) complex can potentially serve as photoactive materials. Gaussian 09 software could be utilized to optimize the geometry of both ligand and silver(I) complex and then. Consequently, using the DFT technique the bond length, angles of bonds, HOMO-LUMO energy gap, and quantum chemical parameters could be computed. The Sm(III) compound was discovered to catalyze dye degradation in the presence of H2O2, with a noticeable shift in the color of the product of the reaction with time and temperature. Although the ligand may not be act as antitumor drug, the Ag(I) complex may be considered a modest anticancer agent. Binding studies between ligand and Ag(I), Sm(III) and U(VI) complexes with the S. aureus receptor have been studied by molecular docking.