Theoretical studies on the metathesis processes, (Tp(PH3)MR(eta 2-H[bond]CH3)]-->[Tp(PH3)M(CH3)(eta 2-H[bond]R)] (M=Fe, Ru, and Os; R=H and CH3)

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

doi:10.1002/chem.200204570

Theoretical studies on the metathesis processes, (Tp(PH3)MR(eta 2-H[bond]CH3)]-->[Tp(PH3)M(CH3)(eta 2-H[bond]R)] (M=Fe, Ru, and Os; R=H and CH3)

Chemistry. 2003 Jun 16;9(12):2775-82. doi: 10.1002/chem.200204570.

Authors

Wai Han Lam¹, Guochen Jia, Zhenyang Lin, Chak Po Lau, Odile Eisenstein

Affiliation

¹ Department of Chemistry, The Hong Kong University of Science and Technology, Kowloon, Hong Kong, PR China.

PMID: 12866541
DOI: 10.1002/chem.200204570

Abstract

Theoretical calculations on the metathesis process, [Tp(PH3)MR(eta 2-H[bond]CH3)] --> [Tp(PH3)M(CH3)(eta 2-H[bond]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.