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

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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 Aromatic-aldehydes 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.
URI:	http://ir.niist.res.in:8080/jspui/handle/123456789/1115
ISSN:	0040-4039
Appears in Collections:	2011

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