Roy, Dipankar ; Sunoj, Raghavan B. (2007) Ab initio and density functional theory evidence on the rate-limiting step in the Morita−Baylis−Hillman reaction Organic Letters, 9 (23). pp. 4873-4876. ISSN 1523-7060
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ol702211d
Related URL: http://dx.doi.org/10.1021/ol702211d
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 109802 |
| Deposited On: | 02 Aug 2017 11:55 |
| Last Modified: | 02 Aug 2017 11:55 |
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