Issue 45, 2010
From the journal:

Dalton Transactions

Accurate modelling of Pd(0) + PhX oxidative addition kinetics†

Claire L. McMullin,a   Jesús Jover,a   Jeremy N. Harvey*a  and  Natalie Fey*a  

* Corresponding authors

a School of Chemistry, University of Bristol, Cantock's Close, Bristol, U.K.
E-mail: Jeremy.Harvey@bristol.ac.uk, Natalie.Fey@bristol.ac.uk
Fax: (+44) 117 9251295

Abstract

We have used dispersion-corrected DFT (DFT-D) together with solvation to examine possible mechanisms for reaction of PhX (X = Cl, Br, I) with Pd(PtBu3)2 and compare our results to recently published kinetic data (F. Barrios-Landeros, B. P. Carrow and J. F. Hartwig, J. Am. Chem. Soc., 2009, 131, 8141–8154).1 The calculated activation free energies agree near-quantitatively with experimentally observed rate constants.

Graphical abstract: Accurate modelling of Pd(0) + PhX oxidative addition kinetics

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C0DT00778A
Article type
Communication
Submitted
02 Jul 2010
Accepted
24 Sep 2010
First published
20 Oct 2010

Dalton Trans., 2010,39, 10833-10836

Permissions

Request permissions

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

C. L. McMullin, J. Jover, J. N. Harvey and N. Fey, Dalton Trans., 2010, 39, 10833 DOI: 10.1039/C0DT00778A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements