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Density Functional Theory Calculations on Fe-O and O-O Cleavage of Ferric Hydroperoxide Species: Role of axial ligand and spin state
Density Functional Theory (DFT) calculations are performed on thiolate bound hydroperoxide complexes. O-O and Fe-O cleavage reaction coordinates, relevant to the active sites of Cytocrome P450 and Superoxide Reductase enzymes, were investigated for both high and low spin states and for cis and trans...
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| Hauptverfasser: | , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2010
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2967774/ https://ncbi.nlm.nih.gov/pubmed/21057606 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.ica.2010.03.059 |
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