We have studied the ROMP of cyclooctdiene and norbornene with the second generation Hoveyda-Grubbs catalysts bearing photo- and redox-switchable N-heterocyclic carbene ligands. These catalysts are capable of undergoing reversible transformation between two different states in response to external stimuli such as light and redox reagents. Density functional theory calculations were performed to investigate the reaction mechanisms as well as the effects of ligands on reactivity and chemoselectivity. The computational results suggested the reactivity of the switchable catalysts depends on not only the electronic and steric properties of the ligand, but also the nature of the rate-determining step.

Computational study of photo- and redox-switchable ring-opening metathesis polymerization (ROMP)

254th National Meeting (2017)

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