Issue 30, 2007
From the journal:

Chemical Communications

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

Jordi Ribas-Ariñoa  and  Juan J. Novoa*a  

* Corresponding authors

a Departament de Química Física, Facultat de Química and CERQT, Parc Científic, Universitat de Barcelona, Av. Diagonal 647, Spain
E-mail: juan.novoa@ub.edu
Fax: +34 93 4021231

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

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Article information

DOI
https://doi.org/10.1039/B704871H
Article type
Communication
Submitted
30 Mar 2007
Accepted
09 May 2007
First published
25 May 2007

Chem. Commun., 2007, 3160-3162

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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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