DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids.
The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, 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 anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, 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.
Chemistry Department, Faculty of Science, Fayoum University, 63514 Fayoum, Egypt.
Amr A
AA
Essawy
Chemistry Department, Faculty of Science, Fayoum University, 63514 Fayoum, Egypt.
Manal A
MA
Afifi
Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: hmamoustafa@yahoo.com.
H
H
Moustafa
Chemistry Department, Faculty of Science, Fayoum University, 63514 Fayoum, Egypt.
S M
SM
El-Medani
D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology; D001419:Bacteria / Q000187:drug effects; D001424:Bacterial Infections / Q000188:drug therapy; D056831:Coordination Complexes / Q000737:chemistry* / Q000494:pharmacology; D005658:Fungi / Q000187:drug effects; D054879:Halogenation; D006801:Humans; D008958:Models, Molecular; D009181:Mycoses / Q000188:drug therapy; D011789:Quantum Theory; D012493:Samarium / Q000737:chemistry* / Q000494:pharmacology; D013725:Terbium / Q000737:chemistry* / Q000494:pharmacology; D062367:ortho-Aminobenzoates / Q000737:chemistry* / Q000494:pharmacology
D000890:Anti-Infective Agents; D056831:Coordination Complexes; D062367:ortho-Aminobenzoates; D013725:Terbium; C031385:anthranilic acid; D012493:Samarium
Anthranilic acid; Biological activity; Chloroanthranilic acid; DFT calculation; Lanthanide complexes; Spectral studies