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

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Abstract:

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.

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Periodical:

Advanced Materials Research (Volumes 11-12)

Pages:

339-342

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.11-12.339

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Online since:

February 2006

Authors:

Yasutaka Honda, Hidekazu Arii, Tomohiro Ozawa, Yasuhiro Funahashi, Hideki Masuda

Keywords:

DFT Calculation, Dioxygen Activation, Iron-Oxygen Catalyst, Non-Heme Iron Enzyme, Peroxo Diiron Species

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© 2006 Trans Tech Publications Ltd. All Rights Reserved

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