Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study.
The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl(PPh3)3(CH:CHPh) is studied with "std." (BP86 and B3LYP), dispersion-cor. (B3LYP-D and B97-D), and highly parametrized (M05 and M06 series) d. 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 exptl. binding enthalpy value of Sponsler et al. [on SciFinder(R)]
Références
- Titre
- Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study.
- Type de publication
- Article de revue
- Année de publication
- 2009
- Auteurs
- Sieffert, Nicolas, and Buhl Michael.
- Revue
- Inorg. Chem.
- Volume
- 48
- Pagination
- 4622–4624
- ISSN
- 0020-1669
Soumis le 12 avril 2018