Issue 42, 2011

Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

Abstract

The association and dissociation of ligands plays a vital role in determining the reactivity of organometallic catalysts. Computational studies with density functional theory often fail to reproduce experimental metal–ligand bond energies, but recently functionals which better capture dispersion effects have been developed. Here we explore their application and discuss future challenges for computational studies of organometallic catalysis.

Graphical abstract: Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

Supplementary files

Article information

Article type
Paper
Submitted
13 May 2011
Accepted
29 Jul 2011
First published
19 Aug 2011

Dalton Trans., 2011,40, 11184-11191

Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

N. Fey, B. M. Ridgway, J. Jover, C. L. McMullin and J. N. Harvey, Dalton Trans., 2011, 40, 11184 DOI: 10.1039/C1DT10909J

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