Computational study of the mechanism of cyclometalation by palladium acetate

David L. Davies*, Steven M.A. Donald, Stuart A. Macgregor

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

656 Citations (Scopus)


Various mechanisms for the cyclometalation of dimethylbenzylamine by palladium acetate have been studied by DFT calculations. Contrary to previous suggestions, the rate-limiting step is the electrophilic attack of the palladium on an ortho arene C-H bond to form an agostic complex rather than a Wheland intermediate. The cyclometalated product is then formed by intramolecular deprotonation by acetate via a six-membered transition state; this step has almost no activation barrier.

Original languageEnglish
Pages (from-to)13754-13755
Number of pages2
JournalJournal of the American Chemical Society
Issue number40
Publication statusPublished - 12 Oct 2005


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