Aggregation Effects on Methylaluminoxane-Activated Metallocene Catalysts
Abstract
Abstract We have studied the aggregation of contact ion pairs (CIPs) and outer-sphere ion pairs (OSIPs), formed from methylaluminoxane (MAO) sheets (MeAlO)n(Me3Al)m (n, m = 7, 5 or 16, 6), with other sheets (n, m = 6, 4 or 16, 6) or cages (n, m = 16, 7) using DFT in a toluene polar continuum. Sheet–sheet aggregation is favorable, though with limited consequences for the reactivity of the aggregates compared to the parent ion pairs. On the other hand, hybrid ion-pair or donor–acceptor adduct formation leads to the selective stabilization of OSIP relative to CIP, such that insertion barriers are lowered or Me3Al binding equilibria are perturbed. These studies suggest that the reactivity of MAO is improved through aggregation, but only under conditions where donor–acceptor adducts are formed.
Fields of Study & Subjects
Zeolite Catalysis and Synthesis
Catalysis and Oxidation Reactions
Mesoporous Materials and Catalysis
Publication details
- Journal / source
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Volume
- 130
- Issue
- 31
- Pages
- 10865–10873
- Publication date
- 22 July 2026
- Language
- EN