Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/1115
Title: NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway
Authors: Ajitha, M J
Suresh, C H
Keywords: NHC catalysis
CO2 fixation
Density functional theory
Reaction mechanism
Ter molecular pathway
Zeolitic imidazolate frameworks
Issue Date: 2011
Publisher: Elsevier
Citation: Tetrahedron Letters 52(41):5403-5406;12 Oct 2011
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 S(N)2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex.
ISSN: 0040-4039
Appears in Collections:2011

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