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 journalArticlepeer-review

49 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 SN2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex.

Original languageEnglish (US)
Pages (from-to)5403-5406
Number of pages4
JournalTetrahedron Letters
Volume52
Issue number41
DOIs
StatePublished - 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

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