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

Nicolas Sieffert; Michael Buehl

doi:10.1021/ic900347e

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

Nicolas Sieffert, Michael Buehl

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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).

Original language	English
Pages (from-to)	4622-4624
Number of pages	3
Journal	Inorganic Chemistry
Volume	48
Issue number	11
Early online date	21 Apr 2009
DOIs	https://doi.org/10.1021/ic900347e
Publication status	Published - 1 Jun 2009

Keywords

Olefin metathesis

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10.1021/ic900347e

DFT validation for metal-phosphine binding energy
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
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AB - 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).

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JO - Inorganic Chemistry

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IS - 11

ER -

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

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Keywords

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