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Title: Computational study of the mechanism of cyclometalation by palladium acetate.
Authors: Davies, DL
Donald, SM
Macgregor, SA
First Published: 12-Oct-2005
Citation: J AM CHEM SOC, 2005, 127 (40), pp. 13754-13755
Abstract: 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.
DOI Link: 10.1021/ja052047w
ISSN: 0002-7863
Type: Journal Article
Appears in Collections:Published Articles, Dept. of Chemistry

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