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Theoretical Studies on the Metathesis Processes, [Tp(PH3)MR(η2-HCH3)] → [Tp(PH3)M(CH3)(η2-HR)] (M=Fe, Ru, and Os; R=H and CH3)

✍ Scribed by Wai Han Lam; Guochen Jia; Zhenyang Lin; Chak Po Lau; Odile Eisenstein

Book ID: 101831334
Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 330 KB
Volume: 9
Category: Article
ISSN: 0947-6539
DOI: 10.1002/chem.200204570

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✦ Synopsis

Abstract

Theoretical calculations on the metathesis process, [Tp(PH~3~)MR(η^2^‐HCH~3~)] → [Tp(PH~3~)M(CH~3~)(η^2^‐HR)] (M=Fe, Ru, and Os; R=H and CH~3~), 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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