Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective |
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Authors: | Fey Natalie Ridgway Benjamin M Jover Jesús McMullin Claire L Harvey Jeremy N |
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Affiliation: | School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK. Natalie.Fey@Bristol.ac.uk |
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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. |
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