مشخصات پژوهش

Two new FeIII complexes, [Fe(L1)(N3)(C2H5OH)] (1) and [Fe(L2)(N3)(C2H5OH)] (2), were prepared by the reaction of FeCl3$6H2O, NaN3 and N2O2-donor salophen type ligands H2L1 and H2L2, respectively (H2L1 = N,N-bis(salicylidene)-4-chloro-1,2-phenylendiamine and H2L2 = N,N0-bis(salicylidene)-4- bromo-1,2-phenylendiamine)). The structure of the complexes was investigated by common spectroscopic methods, elemental analysis, molar conductivity measurement and single crystal X-ray diffraction analysis. It was revealed that complexes 1 and 2 have almost the same structural features. Both 1 and 2 are mononuclear FeIII complexes and have a distorted octahedral geometry around the FeIII ion. The thermal properties of the complexes were studied using thermogravimetric analysis (TGA). Also, the investigation of electrochemical behavior of 1 and 2 by cyclic voltammetry in DMSO solution revealed the reversible redox couple of FeIII/FeII at half wave potential of -0.220 and -0.223 V vs. Ag/AgCl. The molecular structure of the complexes was optimized by density functional theory (DFT) and the results were compared with the experimental data. Upon the optimized structures of the complexes, their electronic absorption spectra were studied by time-dependent density functional theory (TD-DFT) with CAM-B3LYP method. The results revealed good agreement between theoretical and experimental data