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|Title:||Computational study of the mechanism of cyclometalation by palladium acetate.|
|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.|
|Appears in Collections:||Published Articles, Dept. of Chemistry|
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