Metal-bridging mechanism for O-O bond cleavage in cytochrome C oxidase.

@article{Blomberg2003MetalbridgingMF,
  title={Metal-bridging mechanism for O-O bond cleavage in cytochrome C oxidase.},
  author={Margareta R. A. Blomberg and Per E. M. Siegbahn and M{\aa}rten Wikstr{\"o}m},
  journal={Inorganic chemistry},
  year={2003},
  volume={42 17},
  pages={5231-43}
}
Density functional theory (B3LYP) has been applied to large models of the Fe(II)-Cu(I) binuclear center in cytochrome oxidase, investigating the mechanism of O-O bond cleavage in the mixed valence form of the enzyme. To comply with experimental information, the O(2) molecule is assumed to be bridging between iron and copper during the O-O bond cleavage, leading to the formation of a ferryl-oxo group and a cupric hydroxide. In accord with previous suggestions, the calculations show that it is… CONTINUE READING

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