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Is the ruthenium analogue of compound I of cytochrome p450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction.
Sharma PK, De Visser SP, Ogliaro F, Shaik S. Sharma PK, et al. Among authors: shaik s. J Am Chem Soc. 2003 Feb 26;125(8):2291-300. doi: 10.1021/ja0282487. J Am Chem Soc. 2003. PMID: 12590559
The computed reaction pathways reveal one high-spin (HS) and two low-spin (LS) mechanisms, all nascent from the low-lying states of the ruthenium-oxo catalyst (Ogliaro, F.; de Visser, S. P.; Groves, J. T.; Shaik, S. Angew. Chem. Int. Ed. 2001, 40, 2874-2878). …
The computed reaction pathways reveal one high-spin (HS) and two low-spin (LS) mechanisms, all nascent from the low-lying states of the ruth …
Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?
Kumar D, de Visser SP, Sharma PK, Cohen S, Shaik S. Kumar D, et al. Among authors: shaik s. J Am Chem Soc. 2004 Feb 18;126(6):1907-20. doi: 10.1021/ja039439s. J Am Chem Soc. 2004. PMID: 14871124
The theoretical study of these substrates reveals that the only low energy pathway for C-H hydroxylation is the two-state rebound mechanism described originally for methane hydroxylation (Ogliaro, F.; Harris, N.; Cohen, S.; Filatov, M.; de Visser, S. P.; Shaik …
The theoretical study of these substrates reveals that the only low energy pathway for C-H hydroxylation is the two-state rebound mechanism …
587 results