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

Ajitha, Manjaly J.; Suresh, Cherumuttathu H.

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

2011

Ajitha, Manjaly J. | Suresh, Cherumuttathu H.

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.

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