Theoretical Estimation of Catalytic Reactivity as Iron-Oxygen Nano-Materials


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With a view to understanding the reactivity of the μ-peroxo diiron(III) complexes in biological oxidation enzymes, such as soluble methane monooxygenase (sMMO) and ribonucleotide reductase (RNR), cis-μ-1,2- and trans-μ-1,2-peroxo diiron complexes were theroretically treated by the use of DFT calculation. Full-optimizations of the structures were carried out using the initial structures of (μ-O2-)(μ-CH3COO-)(μ-O2 2-)[FeIII(A3CY)]2 + and (μ-O2 2- )[FeIII(A3CY)Cl2]2 (A3CY = cis,cis-1,3,5-tris-amino-cyclohexane) for cis- and trans-forms, respectively, by minimizing their total energies. The O-O stretching vibrations were estimated for both isomers; the 16O-16O stretching frequencies for peroxo diiron complexes with cis- and transforms were 840 and 769 cm-1, respectively, which showed an isotope shift to 791 and 724 cm-1, respectively, by the use of 18O2 2- in the place of 16O2 2-. The structure/function relationship for them was discussed.



Advanced Materials Research (Volumes 11-12)

Main Theme:

Edited by:

Masayuki Nogami, Riguang Jin, Toshihiro Kasuga and Wantai Yang






Y. Honda, H. Arii, T. Ozawa, Y. Funahashi, H. Masuda, "Theoretical Estimation of Catalytic Reactivity as Iron-Oxygen Nano-Materials", Advanced Materials Research, Vols. 11-12, pp. 339-342, 2006

Online since:

February 2006




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