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

dc.contributor.author	Ajitha, M J
dc.contributor.author	Suresh, C H
dc.date.accessioned	2014-01-22T10:36:27Z
dc.date.available	2014-01-22T10:36:27Z
dc.date.issued	2011
dc.identifier.citation	Tetrahedron Letters 52(41):5403-5406;12 Oct 2011	en_US
dc.identifier.issn	0040-4039
dc.identifier.uri	http://ir.niist.res.in:8080/jspui/handle/123456789/1115
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	Elsevier	en_US
dc.subject	NHC catalysis	en_US
dc.subject	CO2 fixation	en_US
dc.subject	Density functional theory	en_US
dc.subject	Reaction mechanism	en_US
dc.subject	Ter molecular pathway	en_US
dc.subject	Aromatic-aldehydes	en_US
dc.subject	Zeolitic imidazolate frameworks	en_US
dc.title	NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway	en_US
dc.type	Article	en_US