A DFT quantum-chemical study of the structures and reactive sites of polymethylalumoxane View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

1999

AUTHORS

Ivan I. Zakharov , Vladimir A. Zakharov , Georgii M. Zhidomirov

ABSTRACT

DFT quantum-chemical calculations have been performed to elucidate the geometrical and electronic structure of methylalumoxanes (-Al(Me)0-)n with different size (n=6,8,12). The three-dimensional oxo-bridged (cage) structures of methylalumoxane (MAO) have been analyzed. It has been found that the cage structure consisting of three layers of [-Al(CH)30-]4 units is the most stable for MAO with n=12. Trimethylaluminium reacts with MAO by cleavage of a Al-O dative bond and the formation of acidic tricoordinated Al-atoms and basic dicoordinated O-atoms in the MAO molecule. Two molecules of AlMe3 are associated with these sites. The total heat of the TMA interaction with MAO depends on the n value and the MAO structure. The reactive sites of MAO are proposed based on the obtained data. More... »

PAGES

128-135

Book

TITLE

Metalorganic Catalysts for Synthesis and Polymerization

ISBN

978-3-642-64292-0
978-3-642-60178-1

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-642-60178-1_12

DOI

http://dx.doi.org/10.1007/978-3-642-60178-1_12

DIMENSIONS

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