A Computational Study on the Mechanism of Catalytic Cyclopropanation Reaction with Cobalt N-Confused Porphyrin: The Effects of Inner Carbon and Intramolecular Axial Ligand
Abstract:The factors that affect acceleration and high trans/cis selectivity in the catalytic cyclopropanation reaction of styrene with ethyl diazoacetate by cobalt N-confused porphyrin (NCP) complexes were investigated using density functional theory calculations. The reaction rate was primarily related to the energy gap between the cobalt–carbene adduct intermediates, A and B, which was affected by the NCP skeletons and axial pyridine ligands more than the corresponding porphyrin complex. In addition, high trans/cis … Show more
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