A comparative computational study of N-heterocyclic olefin and N-heterocyclic carbene mediated carboxylative cyclization of propargyl alcohols with CO2.

The carboxylative cyclization of a propargyl alcohol with CO2 mediated by a N-heterocyclic olefin (NHO) or N-heterocyclic carbene (NHC) has been comparatively studied using density functional theory (DFT) calculations. The calculations show that the advantageous catalytic performance of the NHO in the title reaction can be attributed to two aspects: (i) the… CONTINUE READING