title: 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.
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK. Natalie.Fey@Bristol.ac.uk
authors.forename: Natalie
authors.initials: N
authors.lastname: Fey
authors.forename: Benjamin M
authors.initials: BM
authors.lastname: Ridgway
authors.forename: Jesús
authors.initials: J
authors.lastname: Jover
authors.forename: Claire L
authors.initials: CL
authors.lastname: McMullin
authors.forename: Jeremy N
authors.initials: JN
authors.lastname: Harvey
mesh_terms: D000438:Alcohols / Q000737:chemistry; D000475:Alkenes / Q000737:chemistry; D008024:Ligands; D009942:Organometallic Compounds / Q000737:chemistry*; D010084:Oxidation-Reduction; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000438:Alcohols; D000475:Alkenes; D008024:Ligands; D009942:Organometallic Compounds; D010165:Palladium; D012428:Ruthenium