Issue 18, 2014

Experiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 to iv

Abstract

As the accuracy of computational chemistry increases, and the advent of more powerful computers decreases the amount of time required to perform complex calculations, the use of this to investigate chemical systems becomes increasingly attractive. Particularly in combination with practical lab-based experimental and spectroscopic studies the application of in silico studies is a powerful tool for mechanistic investigations. In this review we demonstrate how a combined experimental and computational approach can yield mechanistic insight that could frequently not have been accessible to this high degree of certainty by utilising one of these two approaches alone. After an introduction describing the challenges of studying palladium-based chemistry, and how this combined approach can help to tackle these challenges (Section 1), we provide examples in which experiments have been used in tandem with computational chemistry. This discussion is categorised by palladium oxidation state for convenience: Pd(0) chemistry comprises discussion on oxidative addition in traditional Pd(0)/Pd(II) cross-coupling (Section 2); a section on odd oxidation state chemistry includes oxidation of Pd(0) to Pd(I) dimers, oxidative addition to Pd(I) dimers, oxidation of Pd(II) to Pd(III) dimers and subsequently reductive elimination from these Pd(III) dimers (Section 3); Pd(II) chemistry includes transmetallation, reductive elimination and the field of C–H activation relating to palladium catalysis (Section 4); and finally, a section on Pd(IV) chemistry focusses on reductive elimination from these complexes (Section 5).

Graphical abstract: Experiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 to iv

Article information

Article type
Review Article
Submitted
05 fev 2014
First published
24 abr 2014

Chem. Soc. Rev., 2014,43, 6609-6638

Experiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 to IV

K. J. Bonney and F. Schoenebeck, Chem. Soc. Rev., 2014, 43, 6609 DOI: 10.1039/C4CS00061G

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