Issue 1, 2003
From the journal:

Chemical Communications

Computational evidence that the inverse kinetic isotope effect for reductive elimination of methane from a tungstenocene methyl–hydride complex is associated with the inverse equilibrium isotope effect for formation of a σ-complex intermediate†

Kevin E. Janak,a   David G. Churchilla  and  Gerard Parkin*a  

* Corresponding authors

a Department of Chemistry, Columbia University, New York, New York, USA
E-mail: parkin@chem.columbia.edu
Fax: 212 932 1289
Tel: 212 854 8247

Abstract

Calculations on [H2Si(C5H4)2]W(Me)H demonstrate that the interconversion between [H2Si(C5H4)2]W(Me)H and the σ-complex [H2Si(C5H4)2]W(σ-HMe) is characterized by normal kinetic isotope effects for both reductive coupling and oxidative cleavage; the equilibrium isotope effect, however, is inverse and is the origin of the inverse kinetic isotope effect for the overall reductive elimination of methane.

Graphical abstract: Computational evidence that the inverse kinetic isotope effect for reductive elimination of methane from a tungstenocene methyl–hydride complex is associated with the inverse equilibrium isotope effect for formation of a σ-complex intermediate

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Article information

DOI
https://doi.org/10.1039/B209684F
Article type
Communication
Submitted
04 Oct 2002
Accepted
01 Nov 2002
First published
28 Nov 2002

Chem. Commun., 2003, 22-23

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Computational evidence that the inverse kinetic isotope effect for reductive elimination of methane from a tungstenocene methyl–hydride complex is associated with the inverse equilibrium isotope effect for formation of a σ-complex intermediate

K. E. Janak, D. G. Churchill and G. Parkin, Chem. Commun., 2003, 22 DOI: 10.1039/B209684F

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