PCNCP Ligands in the Chromium-Catalyzed Oligomerization of Ethylene: Tri- vs Tetramerization

Christian Klemps (1) , Elina Payet (1) , L. Magna (2) , Lucien Saussine (2) , X. F Le Goff (1) , Pascal Le Floch (1)

1 DCPH - Laboratoire Hétéroéléments et Coordination
2 IFPEN - IFP Energies nouvelles

Chromium(III) complexes bearing R'N(CH2PR2)2 (PCNCP) ligands were prepared. Upon activation with methylaluminoxane, these complexes proved to be effective in the selective tri- and tetramerization of ethylene. The formation of either 1-hexene or 1-octene was found to be highly dependent on the steric bulk of the substituents R on the phosphine moieties. This observation was rationalized using density functional theory calculations on selected steps of the metallacyclic mechanism of the ethylene oligomerization reaction.

Mots clés: chromium; density functional calculations; ethylene; homogeneous catalysis; oligomerization

Domaines: Chimie de coordination; Catalyse; Chimie théorique et/ou physique

Christian Klemps, Elina Payet, L. Magna, Lucien Saussine, X. F Le Goff, et al.. PCNCP Ligands in the Chromium-Catalyzed Oligomerization of Ethylene: Tri- vs Tetramerization. Chemistry - A European Journal, 2009, 15 (33), pp.8259-8268. ⟨10.1002/chem.200900986⟩. ⟨hal-00411467⟩