Physical Sciences and Mathematics Commons^™

Ab Initio Molecular Dynamics Simulations Of Methylaluminoxane (Mao) Synthesis By Hydrolysis Of Trimethylaluminum, Lacramioara Negureanu

LSU Doctoral Dissertations

MAO is the co-catalyst in the metallocene catalytic systems, which are widely used in single site olefin polymerization due to their high stereoselectivity. To date, the precise structure of MAO, the particular compound or compounds catalytically active in MAO, have eluded researchers. MAO, a white amorphous powder, is not a good sample for a direct spectroscopic characterization, and its NMR spectra are broad and almost featureless. Many structural models have been proposed but none are generally accepted. In the first part of this work the MAO formation mechanism was addressed. Molecular dynamics simulations at MP2 configuration interaction theory level have …