New organocobaloxime derivatives – Synthesis, characterization, catalase-like activity and DFT studies

•Two new organocobaloxime derivatives has been synthesized.•The complexes characterized by the experimental methods like FT-IR, 1H NMR spectra.•The DFT calculations on the structure and vibrational spectra have been carried out.•Calculated and experimental data are found to be in good agreement.•Activities of the complexes for the disproportionation of H2O2 were investigated.

New organocobaloxime derivatives of the types [Co(HL)2(Bz)Py] and [CoL2(Bz)PyB2F4] [H2L = 4-(4-chlorophenylamino)biphenylglyoxime; Bz = Benzyl; Py = Pyridine] were synthesized and characterized by elemental analysis, molar conductance, FT-IR, 1H NMR and magnetic susceptibility measurements. The structural and vibrational spectroscopic data of the molecule in the ground state were calculated by the density functional method using the 6-31G(d) basis set. Isotropic chemical shifts (1H and 13C NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. In addition, the thermal decomposition of complexes with H2L was studied in nitrogen atmosphere. The IR spectra indicated that the complexes coordinate through the N atom of the oxime group of the ligand. The diamagnetic susceptibilities of the complexes indicated that they are diamagnetic (low-spin d6 octahedral). The catalase-like activities of the complexes for the disproportionation of hydrogen peroxide were investigated in the presence of imidazole. The redox behaviors of the ligand and its complexes were investigated by cyclic voltammetry at the platinum electrode in DMF.

Graphical abstractTwo new organocobaloxime derivatives synthesized and characterized by elemental, thermal analysis, FT-IR, 1H NMR, magnetic susceptibility measurements, cyclic voltammetry and DFT calculations. The experimental and theoretical chemical shift results are generally in good agreement. Synthesized compounds were also evaluated for their catecholase-like activity.Figure optionsDownload full-size imageDownload as PowerPoint slide