Published in
Royal Society of Chemistry, Dalton Transactions, 42(40), p. 11184
DOI: 10.1039/c1dt10909j
Wiley-VCH Verlag, ChemInform, 2(43), p. no-no
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Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective
,
Jesús Jover ,
Claire L. McMullin,
Jeremy N. Harvey
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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.