The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

Abstract

In this study, in order to explain the solvent and spin state effects on the molecular structure of catechol-Fe complex [Fe(cat)3] where n = 2 and 3, Hartree Fock (HF)-Density Functional Theory (DFT) hybrid calculations are performed at the B3LYP/6-311g(d,p) level of theory. The binding energies of Fe and Fe in high-spin state are higher than intermediate… (More)

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