Issue 30, 2007

The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study

Abstract

By performing CASPT2 calculations, the lowest energy pathway for oxygen addition to an isolated heme center of a heme-protein is evaluated and found to be reversible (the oxyheme compound is just 14.9 kcal mol–1 more stable than the deoxyheme + O2 reactants, and the energy barriers to dissociation are even smaller).

Graphical abstract: The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study

Supplementary files

Article information

Article type
Communication
Submitted
30 Mar 2007
Accepted
09 May 2007
First published
25 May 2007

Chem. Commun., 2007, 3160-3162

The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study

J. Ribas-Ariño and J. J. Novoa, Chem. Commun., 2007, 3160 DOI: 10.1039/B704871H

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