Ajitha, Manjaly J. ; Suresh, Cherumuttathu H. (2011) NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway Tetrahedron Letters, 52 (41). pp. 5403-5406. ISSN 00404039
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Official URL: http://doi.org/10.1016/j.tetlet.2011.08.062
Related URL: http://dx.doi.org/10.1016/j.tetlet.2011.08.062
Abstract
Six different pathways for the NHC-mediated CO2 transformation reaction of epoxide to cyclic carbonate are investigated with DFT method at MPWB1K/6-311++G(3df,2p) level which confirms that the most favorable pathway is ter molecular in nature and passes through a regioselective SN2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Ltd. |
| Keywords: | NHC catalysis, CO2 fixation, Density functional theory, Reaction mechanism, Ter molecular pathway |
| ID Code: | 127433 |
| Deposited On: | 13 Oct 2022 09:42 |
| Last Modified: | 13 Oct 2022 09:42 |
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