Competing radical and non-radical pathways for the decomposition of LFeII(H2O2) complexes: a density functional study
Density functional theory has been used to explore the mechanism of hydrogen peroxide decomposition when coordinated to a bispidone iron(II) complex. Two quite distinct pathways are identified, one involving O-O bond homolysis followed by a "rebound" hydrogen atom abstraction, the other in...
| Główni autorzy: | , , , , |
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| Format: | Journal article |
| Język: | English |
| Wydane: |
2007
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| Streszczenie: | Density functional theory has been used to explore the mechanism of hydrogen peroxide decomposition when coordinated to a bispidone iron(II) complex. Two quite distinct pathways are identified, one involving O-O bond homolysis followed by a "rebound" hydrogen atom abstraction, the other involving proton transfer followed by O-O bond heterolysis. A water molecule in the second coordination sphere plays a key role in both pathways. © Wiley-VCH Verlag GmbH and Co. KGaA, 2007. |
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