Roy, Dipankar ; Sunoj, Raghavan B. (2008) Water catalysis in the Morita-Baylis-Hillman reaction: a mechanistic perspective Chemistry - A European Journal, 14 (34). pp. 10530-10534. ISSN 0947-6539
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/chem.20...
Related URL: http://dx.doi.org/10.1002/chem.200801822
Abstract
The role of water as the co-solvent in the Morita–Baylis–Hillman reaction was studied by using ab initio and DFT methods. The activation energy for the rate-determining step was predicted to decrease significantly upon the inclusion of explicit water molecules, which suggests the involvement of water catalysis.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Ab Initio Calculations; Relay Proton Transfer; Transition States; Water Chemistry |
| ID Code: | 109797 |
| Deposited On: | 02 Aug 2017 09:14 |
| Last Modified: | 02 Aug 2017 09:14 |
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