π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reac...
π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity
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United States: National Academy of Sciences
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English
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United States: National Academy of Sciences
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S = 2 Fe ᴵⱽ═O species are key intermediates in the catalysis of most nonheme iron enzymes. This article presents detailed spectroscopic and high-level computational studies on a structurally-defined S = 2 Fe ᴵⱽ═O species that define its frontier molecular orbitals, which allow its high reactivity. Importantly, there are both π- and σ-channels for r...
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π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_3437891
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_3437891
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ISSN
0027-8424
E-ISSN
1091-6490
DOI
10.1073/pnas.1212693109
