Are Methylaluminoxane Activators Sheets?

ABSTRACT: Density functional theory calculations on neutral sheet models for methylaluminoxane (MAO) indicate that these structures, containing 5-coordinate and 4-coordinate Al, are likely precursors to ion-pairs seen during the hydrolysis of trimethylaluminum (Me₃ Al) in the presence of donors such as octamethyltrisiloxane (OMTS). Ionization by both methide ([Me]^- ) and [Me₂ Al]⁺ abstraction, involving this donor, were studied by polarizable continuum model calculations in fluorobenzene (PhF) and o-difluorobenzene (DFB) media. These studies suggest that low MW, 5-coordinate sheets ionize by [Me₂ Al]⁺ abstraction, while [Me]^- abstraction from Me₃ Al-OMTS is the likely process for higher MW 4-coordinate sheets. Fu

SUBMITTER: Collins S 

PROVIDER: S-EPMC8362195 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature