Understanding the role of aluminum-based activators in single site iron catalysts for ethylene oligomerization.
Boudene , Zoubeyr
Boudier , Adrien
Breuil , Pierre-Alain
Olivier-Bourbigou , Hélène
Raybaud , Pascal
Toulhoat , Hervé
De Bruin , Theodorus
- Publisher: Elsevier
DFT | Homogeneous catalysis | Oligomerization | Methylaluminoxane Mechanism | Catalyst activation | Molecular modeling | Cocatalyst | [ CHIM.CATA ] Chemical Sciences/Catalysis | Ethylene
mesheuropmc: inorganic chemicals | organic chemicals
International audience; In a combined experimental and theoretical study, the activation process of a single site ethylene oligomerization catalyst with aluminum-based activators has been studied. The results put forward a plausible deactivation reaction path of the catalyst for trimethylaluminum, while for methylaluminoxane and a novel phenoxyaluminum-based activator, the experimental catalyst's activity correlates with the energy barrier for the ethylene insertion.