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Noncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case study
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dc.contributor.author | Sieffert, Nicolas | |
dc.contributor.author | Buehl, Michael | |
dc.date.accessioned | 2011-03-31T15:31:07Z | |
dc.date.available | 2011-03-31T15:31:07Z | |
dc.date.issued | 2009-06-01 | |
dc.identifier | 5311094 | |
dc.identifier | 306fb05d-6c43-4d22-8a8f-9fb2c9a79a47 | |
dc.identifier | 000266428100011 | |
dc.identifier | 66249122361 | |
dc.identifier.citation | Sieffert , 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/ic900347e | en |
dc.identifier.issn | 0020-1669 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131770 | |
dc.identifier.uri | https://hdl.handle.net/10023/1755 | |
dc.description.abstract | The 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.extent | 3 | |
dc.format.extent | 150611 | |
dc.language.iso | eng | |
dc.relation.ispartof | Inorganic Chemistry | en |
dc.subject | Olefin metathesis | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | Noncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case study | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1021/ic900347e | |
dc.description.status | Peer reviewed | en |
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