Journal
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
Volume 2012, Issue 29, Pages 5673-5677Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.201201036
Keywords
Ruthenium; Metathesis; Homogeneous catalysis; Density functional calculations; Kinetics
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Funding
- AstraZeneca (Industrial CASE studentship)
- Engineering and Physical Sciences Research Council Initiative in Physical Organic Chemistry 2 [EP/G013160/1, EP/G013020/1]
- Engineering and Physical Sciences Research Council [EP/E036244/1, EP/G013160/1, EP/G013020/1] Funding Source: researchfish
- EPSRC [EP/G013160/1, EP/E036244/1, EP/G013020/1] Funding Source: UKRI
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Although Grubbs metathesis catalysts have enabled syntheses of a range of molecules, alkene isomerization, a known and problematic side reaction, is poorly understood. Several mechanisms which have been advanced to account for isomerization were studied by using electronic structure calculations. The pathway catalyzed by a ruthenium hydride emerged as the most facile process by a significant margin. For the first time, we have obtained experimental evidence for the presence of this species in a metathesis-active system.
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