| Autor: |
Steven M. Bischof, Jack T. Fuller, Uriah J. Kilgore, Daniel H. Ess, Orson L. Sydora, Doo-Hyun Kwon |
| Rok vydání: |
2018 |
| Předmět: |
|
| Zdroj: |
ACS Catalysis. 8:1138-1142 |
| ISSN: |
2155-5435 |
| Popis: |
Computational design of molecular homogeneous organometallic catalysts followed by experimental realization remains a significant challenge. Here, we report the development and use of a density functional theory transition-state model that provided quantitative prediction of molecular Cr catalysts for controllable selective ethylene trimerization and tetramerization. This computational model identified a general class of phosphine monocyclic imine (P,N)-ligand Cr catalysts where changes in the ligand structure control 1-hexene versus 1-octene selectivity. Experimental ligand and catalyst synthesis as well as reaction testing quantitatively confirmed predictions. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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