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Noncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case study

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dc.contributor.authorSieffert, Nicolas
dc.contributor.authorBuehl, Michael
dc.date.accessioned2011-03-31T15:31:07Z
dc.date.available2011-03-31T15:31:07Z
dc.date.issued2009-06-01
dc.identifier5311094
dc.identifier306fb05d-6c43-4d22-8a8f-9fb2c9a79a47
dc.identifier000266428100011
dc.identifier66249122361
dc.identifier.citationSieffert , N & Buehl , M 2009 , ' Noncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case study ' , Inorganic Chemistry , vol. 48 , no. 11 , pp. 4622-4624 . https://doi.org/10.1021/ic900347een
dc.identifier.issn0020-1669
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131770
dc.identifier.urihttps://hdl.handle.net/10023/1755
dc.description.abstractThe binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl (PPh3)3(CH=CHPh) 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).
dc.format.extent3
dc.format.extent150611
dc.language.isoeng
dc.relation.ispartofInorganic Chemistryen
dc.subjectOlefin metathesisen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleNoncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case studyen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1021/ic900347e
dc.description.statusPeer revieweden


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