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Ab initio and density functional theory evidence on the rate-limiting step in the Morita-Baylis-Hiliman reaction
DSpace at IIT Bombay
View Archive Info| Field | Value | |
| Title |
Ab initio and density functional theory evidence on the rate-limiting step in the Morita-Baylis-Hiliman reaction
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| Creator |
ROY, D
SUNOJ, RB |
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| Subject |
hillman reaction
rate acceleration mechanism catalysis solvents water |
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| Description |
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.
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| Publisher |
AMER CHEMICAL SOC
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| Date |
2011-07-13T14:49:50Z
2011-12-26T12:47:55Z 2011-12-27T05:42:02Z 2011-07-13T14:49:50Z 2011-12-26T12:47:55Z 2011-12-27T05:42:02Z 2007 |
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| Type |
Article
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| Identifier |
ORGANIC LETTERS, 9(23), 4873-4876
1523-7060 http://dx.doi.org/10.1021/ol702211d http://dspace.library.iitb.ac.in/xmlui/handle/10054/3699 http://hdl.handle.net/10054/3699 |
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| Language |
en
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