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Published January 25, 2012 | Supplemental Material
Journal Article Open

Z-Selectivity in Olefin Metathesis with Chelated Ru Catalysts: Computational Studies of Mechanism and Selectivity


The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts were explored using density functional theory. The olefin approaches from the "side" position of the chelated Ru catalysts, in contrast to reactions with previous unchelated Ru catalysts that favor the bottom-bound pathway. Steric repulsions between the substituents on the olefin and the N-substituent on the N-heterocyclic carbene ligand lead to highly selective formation of the Z product.

Additional Information

© 2012 American Chemical Society. Received: November 18, 2011. Publication Date (Web): January 9, 2012. We thank the National Science Foundation (K.N.H., CHE-1059084; R.H.G., CHE-1048404) and the Natural Science Foundation of China (X.F.X., 21103094) for financial support of this research and Yu Lan for helpful discussions. Calculations were performed on the Hoffman2 cluster at UCLA and the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the NSF.

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