O-O bond splitting mechanism in cytochrome oxidase.

  title={O-O bond splitting mechanism in cytochrome oxidase.},
  author={Margareta R. A. Blomberg and Per E. M. Siegbahn and Gerald T. Babcock and M{\aa}rten Wikstr{\"o}m},
  journal={Journal of inorganic biochemistry},
  volume={80 3-4},
Hybrid density functional theory (DFT) calculations have been used to investigate different mechanisms for O-O bond splitting in cytochrome oxidase. It is shown that the requirement for a low activation barrier for the O-O bond splitting is that two protons, apart from the tyrosine hydroxyl proton, are available at the binuclear center. A mechanism is suggested for the transformation from a species with a molecularly coordinated O2, to an O-O cleaved species with an oxo-ferryl group. The… CONTINUE READING