title: Mechanistic insights into β-oxygen atom transfer in olefin epoxidation mediated by W(VI) complexes and H2O2.
abstract: A DFT investigation of the olefin epoxidation mechanism catalysed by the [Cp*WO(OH)(2)](+) complex with H(2)O(2) reveals that the outer sphere transfer of the hydroperoxido O(β) atom to the olefin is considerably more favourable than that of the hydroperoxido O(α) atom. The reasons for this unusual pathway are discussed.
authors.affiliation: Laboratoire de Physique et Chimie des Nano-objets (LPCNO), UMR 5215, Université de Toulouse-CNRS, INSA, UPS, 135 Avenue de Rangueil, 31077, Toulouse, Cedex 4, France.
authors.forename: Chiara
authors.initials: C
authors.lastname: Dinoi
authors.forename: Rinaldo
authors.initials: R
authors.lastname: Poli
authors.forename: Lionel
authors.initials: L
authors.lastname: Perrin
authors.forename: Laurent
authors.initials: L
authors.lastname: Maron