الفهرس | Only 14 pages are availabe for public view |
Abstract The complexes of Sm(III) and Tb(III) with 2- aminobenzate (anthranilate ion, AA-) and 2-amino-5-chlorobenzate (5-chloroanthranilate ion, AACl-) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal] : [Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate AA- via the ionized oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilate complexes, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine affected coordination and reactivity-diversity was emphasized. Thermal analyses(TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d, p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed. |