Theoretical Study of Methylaluminoxane Formation

This work is devoted to the theoretical study of methylaluminoxanes formed by the interaction of trimethylaluminum with water. The main goal of this work is to identify the most likely molecular form of methylaluminoxane formed in the reaction mixture. Quantum chemical calculations were carried out within the framework of density functional theory, at the PBE0/def2-TZVP level. The work analyzes the thermodynamic parameters of the reactions of the formation of various structures of methylaluminoxanes. On the base of the obtained results, it was concluded that the most probable structure formed in the reaction mixture under real synthesis conditions should be considered Al₂O(CH₃)₄.