Parija, Abhishek ; Sunoj, Raghavan B. (2013) Mechanism of catalytic functionalization of primary C–H bonds using a silylation strategy Organic Letters, 15 (16). pp. 4066-4069. ISSN 1523-7060
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ol401597t
Related URL: http://dx.doi.org/10.1021/ol401597t
Abstract
The mechanism of Ir-catalyzed γ-functionalization of a primary sp3(C–H) bond in 2-methyl cyclohexanol is examined using the density functional theory (M06). The nature of the active catalyst for the initial silylation of alcohol is identified as the monomer derived from [Ir(cod)OMe]2 while that for γ-sp3(C–H) activation leading to oxasilolane is [IrH(nbe)(phen)]. The rate-determining step is found to involve Si–C coupling through reductive elimination.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 109754 |
| Deposited On: | 18 Jul 2017 06:55 |
| Last Modified: | 02 Aug 2017 11:49 |
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