Vol. 11, Issue 6 (2023)
Density functional theory investigations on coordination geometry, spin states, and electronic structure in first-row transition metal-schiff base complexes with N, O, and S donors
Author(s): Jyoti Kumari
Abstract: Density Functional Theory (DFT) calculations were employed to investigate the coordination geometry, spin states, and electronic structure of first-row transition metal complexes with Schiff base ligands containing nitrogen (N), oxygen (O), and sulfur (S) donor atoms. The study focused on complexes of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) with a series of Schiff base ligands. The optimized geometries, spin states, and electronic properties were analyzed to understand the influence of the metal center and donor atoms on the coordination environment. The results revealed significant variations in coordination geometry and spin states, with the electronic structure strongly dependent on the nature of the donor atoms. The findings provide insights into the design of transition metal complexes with tailored properties for applications in catalysis, magnetism, and materials science.
Pages: 79-84 | 105 Views 40 Downloads
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How to cite this article:
Jyoti Kumari. Density functional theory investigations on coordination geometry, spin states, and electronic structure in first-row transition metal-schiff base complexes with N, O, and S donors. Int J Chem Stud 2023;11(6):79-84.
