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Royal Society of Chemistry, Dalton Transactions, 4(41), p. 1131-1133

DOI: 10.1039/c1dt10924c

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Mechanistic insights into β-oxygen atom transfer in olefinepoxidation mediated by W(vi) complexes and H2O2

Journal article published in 2012 by Chiara Dinoi, Rinaldo Poli ORCID, Lionel Perrin ORCID, Laurent Maron
This paper is available in a repository.
This paper is available in a repository.

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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.