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

Natalie Fey, Benjamin M. Ridgway, Jesus Jover Modrego, Claire L. McMullin, Jeremy N. Harvey

Research output: Contribution to journalArticle (Academic Journal)peer-review

49 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)11184-11191
Number of pages8
JournalDalton Transactions
Volume40
Issue number42
DOIs
Publication statusPublished - 2011

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