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On the reversible O~2~ binding of the Fe–porphyrin complex by Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji is a Chemistry article available to read on EtoBox.

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## Abstract Electronic mechanism of the reversible O~2~ binding by heme was studied by using Density Functional Theory calculations. The ground state of oxyheme was calculated to be open singlet state [Fe(S =1/2) + O~2~(S = 1/2)]. The potential energy surface for singlet state is associative, while that for triplet state is dissociative. Because the ground state of the O~2~+ deoxyheme system is triplet in the dissociation limit [Fe(S = 2) + O~2~(S = 1)], the O~2~ binding process requires relativistic spin‐orbit interaction to accomplish the intersystem crossing from triplet to singlet states. Owing to the singlet‐triplet crossing, the activation energies for both O~2~ binding and dissociation become moderate, and hence reversible. We also found that the deviation of the Fe atom from the porphyrin plane is also important reaction coordinate for O~2~ binding. The potential surface is associative/dissociative when the Fe atom locates in‐plane/out‐of‐plane. © 2006 Wiley Periodicals, Inc. J Comput Chem 4: 426–433, 2006

Who reads On the reversible O~2~ binding of the Fe–porphyrin complex?

Author

Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2006

Language

EN

Field

Chemistry (Physical Sciences)