Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X‑ray Crystallography and Computational Analysis

Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X‑ray Crystallography and Computational Analysis

A steric parameter (θN‑sub) is introduced to describe the steric bulk at the nitrogen atom on a range of PNP ligands used in ethylene tri- and tetramerization. This parameter was calculated for the free ligands and different metal complexes thereof and compared to catalytic data. A specific tendency...

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Veröffentlicht in:Inorganic chemistry 2013-03, Vol.52 (5), p.2268-2270
Hauptverfasser: Cloete, Nicoline, Visser, Hendrik G, Engelbrecht, Ilana, Overett, Matthew J, Gabrielli, William F, Roodt, Andreas
Format: Artikel
Sprache:eng
Schlagworte:
Amines - chemistry
Crystallography, X-Ray
Ethylenes - chemistry
Ligands
Models, Molecular
Molecular Structure
Quantum Theory
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Beschreibung
Zusammenfassung:A steric parameter (θN‑sub) is introduced to describe the steric bulk at the nitrogen atom on a range of PNP ligands used in ethylene tri- and tetramerization. This parameter was calculated for the free ligands and different metal complexes thereof and compared to catalytic data. A specific tendency is observed for the value of θN‑sub and 1-hexene selectivity, and a slight increase in 1-octene selectivity is found with increased bulkiness of the substituents on the nitrogen atom.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic302578a