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Insights into the Decomposition of Olefin Metathesis Precatalysts |
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| 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 |
| Institution: | 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 |