Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C-C and C-H Reductive Eliminations from Platinum(IV) Complexes.
{Metadynamics and static DFT calcns. were performed on the C-H and C-C reductive elimination from Pt(IV) octahedral complexes L2PtMe3X (X = H or CH3
Références
- Titre
- Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C-C and C-H Reductive Eliminations from Platinum(IV) Complexes.
- Type de publication
- Article de revue
- Année de publication
- 2007
- Auteurs
- Michel, Carine, Laio Alessandro, Mohamed Fawzi, Krack Matthias, Parrinello Michele, and Milet Anne
- Revue
- Organometallics
- Volume
- 26
- Pagination
- 1241–1249
- ISSN
- 0276-7333
- Mots-clés
- DFT metadynamics reductive elimination platinum 4 methyl hydrido complex diphosphine influence platinum methyl hydrido complex reductive elimination metadynamics ethane coordinative elimination platinum 4 methyl complex DFT metadynamics methane coordinative elimination platinum 4 methyl hydrido complex metadynamics
Soumis le 12 avril 2018