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Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2
The ability of an Fe(IV)=O intermediate in SyrB2 to perform chlorination vs. hydroxylation was computationally evaluated for different substrates that had been studied experimentally. The π-trajectory for H-atom abstraction (Fe(IV)=O oriented perpendicular to the C—H bond of substrate) was found to...
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| Publicado no: | J Am Chem Soc |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5310988/ https://ncbi.nlm.nih.gov/pubmed/28095695 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.6b11995 |
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