|
|||||
|
|
Insights into the Decomposition of Olefin Metathesis Precatalysts |
|
| Authors: | Simone Manzini Dr. Albert Poater Dr. David J. Nelson Prof. Dr. Luigi Cavallo Prof. Dr. Alexandra M. Z. Slawin Prof. Dr. Steven P. Nolan |
| Affiliation: | 1. EaStCHEM School of Chemistry, University of St Andrews, North Haugh, St Andrews, Fife, KY16 9ST (UK);2. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, 17071 Girona (Spain);3. Catalan Institute for Water Research (ICRA), Scientific and Technological Park of the University of Girona, H2O Building, Emili Grahit 101, 17003 Girona (Spain);4. KAUST Catalyst Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal, 23955‐6900 (Saudi Arabia) |
| Abstract: | The decomposition of a series of benzylidene, methylidene, and 3‐phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane‐containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3‐phenylindenylidene complexes lead to η5‐(3‐phenyl)indenyl products. The potential‐energy surfaces for the formation of the latter species have been probed using density functional theory studies. |
| Keywords: | density functional calculations hydride ligands metathesis reaction mechanisms ruthenium |