title: Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study.
abstract: The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl(PPh(3))(3)(CHCHPh) is studied with "standard" (BP86 and B3LYP), dispersion-corrected (B3LYP-D and B97-D), and highly parametrized (M05 and M06 series) density functionals. An appropriate treatment of noncovalent interactions is mandatory because these turn out to account for a large fraction of the metal-ligand interaction energy. Among the tested methods, B97-D and the M06 series of functionals best reproduce the experimental binding enthalpy value of Sponsler et al. (Inorg. Chem. 2007, 46, 561).
authors.affiliation: School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, Fife KY16 9ST, Scotland, United Kingdom.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Sieffert
authors.forename: Michael
authors.initials: M
authors.lastname: Bühl
mesh_terms: D003198:Computer Simulation; D008024:Ligands; D008956:Models, Chemical; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D009943:Organophosphorus Compounds / Q000737:chemistry*; D012428:Ruthenium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D009943:Organophosphorus Compounds; C061896:triphenylphosphine; D012428:Ruthenium