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

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Date

01/06/2009

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).

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 . , 10.1021/ic900347e

Version

Postprint

Publication

Inorganic Chemistry

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

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