Synergy between experimental and theoretical methods in the exploration of homogeneous transition metal catalysis

In this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. We briefly introduce the use of Hammett studies and kinetic isotope effects (KIE). Both of these techniques can be complemen...

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Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2014-08, Vol.43 (29), p.11093-11105
Main Authors: Lupp, D, Christensen, N J, Fristrup, P
Format: Article
Language:English
Subjects:
Catalysis
Computational chemistry
Exploration
Isotope effect
Reaction kinetics
Solvation
State of the art
Transition metals
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Summary:In this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. We briefly introduce the use of Hammett studies and kinetic isotope effects (KIE). Both of these techniques can be complemented by computational chemistry - in particular in cases where interpretation of the experimental results is not straightforward. The good correspondence between experiment and theory is only possible due to recent advances within the applied theoretical framework. We therefore also highlight the innovations made in the last decades with emphasis on dispersion-corrected DFT and solvation models. The current state-of-the-art is highlighted using examples from the literature with particular focus on the synergy between experiment and theory.
ISSN:1477-9226
1477-9234
DOI:10.1039/c4dt00342j