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

Manjaly J. Ajitha; Cherumuttathu H. Suresh

doi:10.1016/j.tetlet.2011.08.062

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

Manjaly J. Ajitha, Cherumuttathu H. Suresh^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

50 Scopus citations

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_N2 anti-attack of NHC on the least substituted carbon of the epoxide-CO₂ complex.

Original language	English (US)
Pages (from-to)	5403-5406
Number of pages	4
Journal	Tetrahedron Letters
Volume	52
Issue number	41
DOIs	https://doi.org/10.1016/j.tetlet.2011.08.062
State	Published - Oct 12 2011

Bibliographical note

Funding Information:
We thank the Council of Scientific and Industrial Research (CSIR), Govt. of India for support through a project NWP-53. AMJ is thankful to UGC, Govt. of India for a senior research fellowship.

Keywords

CO fixation
Density functional theory
NHC catalysis
Reaction mechanism
Ter molecular pathway

ASJC Scopus subject areas

Biochemistry
Drug Discovery
Organic Chemistry

Access to Document

10.1016/j.tetlet.2011.08.062

Cite this

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title = "NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway",

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.",

keywords = "CO fixation, Density functional theory, NHC catalysis, Reaction mechanism, Ter molecular pathway",

author = "Ajitha, {Manjaly J.} and Suresh, {Cherumuttathu H.}",

note = "Funding Information: We thank the Council of Scientific and Industrial Research (CSIR), Govt. of India for support through a project NWP-53. AMJ is thankful to UGC, Govt. of India for a senior research fellowship. ",

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T2 - Probable mechanisms reveal ter molecular pathway

AU - Ajitha, Manjaly J.

AU - Suresh, Cherumuttathu H.

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Y1 - 2011/10/12

N2 - 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.

AB - 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.

KW - CO fixation

KW - Density functional theory

KW - NHC catalysis

KW - Reaction mechanism

KW - Ter molecular pathway

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