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

Nguyen Ngoc Tue; Nguyen Duc Trung

doi:10.51316/jca.2022.025

Authors

Nguyen Ngoc Tue School of Chemical Engineering, Hanoi University of Science and Technology, Vietnam Author
Nguyen Duc Trung School of Chemical Engineering, Hanoi University of Science and Technology, Vietnam Author

DOI:

https://doi.org/10.51316/jca.2022.025

Keywords:

Transition metals, Tridentate schiff base, Density functional approximations, High-valent metals, Spin states

Abstract

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

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