Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/15985
Title: Theoretical studies on the metathesis processes, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3)
Authors: Lam, WH
Jia, G
Lin, Z
Lau, CP
Eisenstein, O
Keywords: C-H activation
DFT calculations
Metathesis
Reaction mechanisms
Issue Date: 2003
Source: Chemistry - a European journal, 2003, v. 9, no. 12, p. 2775-2782 How to cite?
Journal: Chemistry - A European Journal 
Abstract: Theoretical calculations on the metathesis process, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-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.
URI: http://hdl.handle.net/10397/15985
ISSN: 0947-6539
DOI: 10.1002/chem.200204570
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