On the reversible O2 binding of the Fe-porphyrin complex

On the reversible O2 binding of the Fe-porphyrin complex

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 tri...

Ausführliche Beschreibung

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 4 vom: 20. März, Seite 426-33
1. Verfasser: Nakashima, Hiroyuki (VerfasserIn)
Weitere Verfasser: Hasegawa, Jun-Ya, Nakatsuji, Hiroshi
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Heme 42VZT0U6YR Oxygen S88TT14065