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Published October 6, 2017 | Supplemental Material
Journal Article Open

The Origins of the Stereoretentive Mechanism of Olefin Metathesis with Ru-Dithiolate Catalysts


A comprehensive computational study of stereoretentive olefin metathesis with Ru-dithiolate catalysts has been performed. We have determined how the dithiolate ligand enforces a side-bound mechanism and how the side-bound mechanism allows for stereochemical control over the forming olefin. We have used density functional theory (DFT) and ligand steric contour maps to elucidate the origins of stereoretentive metathesis with the goal of understanding how to design a new class of E-selective metathesis catalysts.

Additional Information

© 2017 American Chemical Society. Received: August 22, 2017; Published: August 25, 2017. This work was supported by the Office of Naval Research (N00014-14-1-0650). This work used computational resources for projects TG-CHE040013N and TG-CHE140139 in the Extreme Science and Engineering Discovery Environment (XSEDE),(19) which is supported by National Science Foundation grant number ACI-1548562, and computational resources provided by the UCLA IDRE Hoffman2 cluster. All 3-dimensional images were made using CYLview.(20). The authors declare no competing financial interests.

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August 19, 2023
October 17, 2023