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A Theoretical Study of Reactivity and Regioselectivity in the Hydroxylation of Adamantane by Ferrate(VI)

✍ Scribed by Shiota, Yoshihito; Kihara, Naoki; Kamachi, Takashi; Yoshizawa, Kazunari

Book ID
120269463
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
233 KB
Volume
68
Category
Article
ISSN
0022-3263

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## Abstract Density functional theory calculations have been performed to elucidate the factors that influence the regioselectivity of toluene hydroxylation by a model of the active species of cytochrome P450 enzymes, so‐called Compound I (Cpd I). Cpd I can hydroxylate the benzylic C–H and generate