期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 82, 期 19, 页码 10595-10600出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.7b02129
关键词
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资金
- Office of Naval Research [N00014-14-1-0650]
- National Science Foundation [ACI-1548562, TG-CHE040013N, TG-CHE140139]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1502616] Funding Source: National Science Foundation
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.
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