Four-electron reduction of diazo compounds at a single Tungsten Metal Center: A theoretical study of the mechanism

Feliu Maseras, Mark A. Lockwood, Odile Eisenstein, Ian P. Rothwell

Research output: Contribution to journalArticleResearchpeer-review

23 Citations (Scopus)

Abstract

A possible mechanism for the unprecedented one-metal reduction of diazobenzene by the [W(OC6HPh3-η6-C6H5)(OAr)(PMe2Ph)] (OAr = 2,3,5,6-tetraphenyloxide) complex was characterized by hybrid Becke3LYP DFT calculations on the model system [W(OH)2(C6H6)(Ph3)]+ N2H2. The model reaction is shown to be strongly exothermic, and takes place via a multistep process with moderate activation energy barriers. We discuss how this specific set of ancillary ligands permits the reaction to occur on a one-metal system in place of the more usual two-metal systems.
Original languageEnglish
Pages (from-to)6598-6602
JournalJournal of the American Chemical Society
Volume120
Issue number26
DOIs
Publication statusPublished - 8 Jul 1998

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