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
* 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
By performing CASPT2 calculations, the lowest energy pathway for oxygen addition to an isolated
J. Ribas-Ariño and J. J. Novoa, Chem. Commun., 2007, 3160 DOI: 10.1039/B704871H
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