Co(II), Cu(II) and Zn(II) complexes of tridentate ONO donor Schiff base ligand: A DFT studies

A series of Cu(II), Co(II), and Zn(II), mononuclear Schiff base complexes were studied characterized by DFT calculations. The ligand was derived from the experiment condensing 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione with o-phenylenediamine. has coordination sites on phenolic oxygen, azomethine nitrogen, amino group where it behaves as a monobasic tridentate. All structure constructed based ration 1:1 (metal: ligand) stoichiometry. Except for Cu(II) complex, which exhibited square planar arrangement, metal octahedral geometry. Orca quantum program's Density Function Theory (DFT) level used to optimize several structural parameters its complexes, including total energy, HOMO, LUMO, dipole moment. Correlations established between calculated experimental data.