title: On the "Rebound" Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step.
abstract: Two electromeric forms, a and b (a is the ground state in a solvent) exist for the hydroxo-iron complex 1, an intermediate in the rebound mechanism of alkane hydroxylation by cytochrome P450. Results of density functional and model solvent calculations of various species are in agreement with experimental findings, and imply the role of 1 a in the rebound mechanism.
authors.affiliation: Department of Organic Chemistry and, The Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hebrew University, 91904 Jerusalem (Israel).
authors.initials: M
authors.lastname: Filatov
authors.initials: N
authors.lastname: Harris
authors.initials: S
authors.lastname: Shaik