Journal
DALTON TRANSACTIONS
Volume 40, Issue 42, Pages 11184-11191Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1dt10909j
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Funding
- EPSRC [EP/E059376/1]
- CCDC
- AstraZeneca
- Engineering and Physical Sciences Research Council [EP/E059376/1] Funding Source: researchfish
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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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