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NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway
Journal article   Peer reviewed

NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway

Manjaly J. Ajitha and Cherumuttathu H. Suresh
Tetrahedron letters, Vol.52(41), pp.5403-5406
12/10/2011
DOI: https://doi.org/10.1016/j.tetlet.2011.08.062

Abstract

Chemistry Chemistry, Organic Physical Sciences Science & Technology
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 S(N)2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex. (C) 2011 Elsevier Ltd. All rights reserved.

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