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|Title: ||Ab initio and density functional theory evidence on the rate-limiting step in the Morita-Baylis-Hiliman reaction|
|Authors: ||ROY, D|
|Keywords: ||hillman reaction|
|Issue Date: ||2007|
|Publisher: ||AMER CHEMICAL SOC|
|Citation: ||ORGANIC LETTERS, 9(23), 4873-4876|
|Abstract: ||The first ab initio and DFT studies on the mechanism of the MBH reaction show that the rate-limiting step involves an intramolecular proton transfer in the zwitterionic intermediate generated by the addition of enolate to electrophile. The activation barrier for the C-C bond-formation is found to be 20.2 kcal/mol lower than the proton-transfer step for the MBH reaction between methyl vinyl ketone and benzaldehyde catalyzed by DABCO.|
|Appears in Collections:||Article|
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