Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 9, Issue 12, Pages 2775-2782Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200204570
Keywords
C-H activation; DFT calculations; metathesis; reaction mechanisms
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Theoretical calculations on the metathesis process, [Tp(PH3)MR(eta(2)- H-CH3)]-->[Tp(PH3)M(CH3)(eta(2)-H-R)] (M=Fe, Ru, and Os: R=H and CH3), have been systematically carried out to study their detailed reaction mechanisms. Other than the one-step mechanism via a four-center transition state and the two- step mechanism through an oxidative addition/reductive elimination pathway, a new one-step mechanism, with a transition state formed under oxidative addition, has been found. Based on the intrinsic reaction coordinate calculations, we found that the trajectories of the transferring hydrogen atom in the metathesis processes studied are similar to each other regardless of the nature of reaction mechanisms.
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