ISSN:
1662-8985
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
With a view to understanding the reactivity of the μ-peroxo diiron(III) complexes inbiological oxidation enzymes, such as soluble methane monooxygenase (sMMO) andribonucleotide reductase (RNR), cis-μ-1,2- and trans-μ-1,2-peroxo diiron complexes weretheroretically treated by the use of DFT calculation. Full-optimizations of the structures werecarried out using the initial structures of (μ-O2-)(μ-CH3COO-)(μ-O22-)[FeIII(A3CY)]2+ and (μ-O22-)[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 forboth isomers; the 16O-16O stretching frequencies for peroxo diiron complexes with cis- and transformswere 840 and 769 cm-1, respectively, which showed an isotope shift to 791 and 724 cm-1,respectively, by the use of 18O22- in the place of 16O22-. The structure/function relationship for themwas discussed
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/39/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.11-12.339.pdf
