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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.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.otherPURE: 5311094
dc.identifier.otherPURE UUID: 306fb05d-6c43-4d22-8a8f-9fb2c9a79a47
dc.identifier.otherWOS: 000266428100011
dc.identifier.otherScopus: 66249122361
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.language.isoeng
dc.relation.ispartofInorganic Chemistryen
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/ic900347een
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.description.versionPostprinten
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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