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Title: Noncovalent interactions in a transition-metal triphenylphosphine complex : a density functional case study
Authors: Sieffert, Nicolas
Buehl, Michael
Keywords: Olefin metathesis
QD Chemistry
Issue Date: 1-Jun-2009
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 .
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).
Version: Postprint
Status: Peer reviewed
URI: http://hdl.handle.net/10023/1755
DOI: http://dx.doi.org/10.1021/ic900347e
ISSN: 0020-1669
Type: Journal article
Rights: This 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/ic900347e
Appears in Collections:University of St Andrews Research
Chemistry Research



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