Structures of MAO: Experimental Data and Molecular Models According to DFT Quantum Chemical Simulations View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2001

AUTHORS

Vladimir A. Zakharov , Ivan I. Zakharov , Valentina N. Panchenko

ABSTRACT

A DFT quantum chemical calculations have been performed in order to optimize the geometric and electronic cage structure of polymethylalumoxane (MAO) with oligomerization degree n =12 and find such structures that fit most closely the existing experimental data on the MAO composition and structure. The following peculiarities of the MAO structure were found: i) In “classic” MAO (ratio A1:CH3:O = 1:1:1), which has triple-layer cage structure, the inner layer contains highly reactive bonds Al-O. ii) Reaction between “classic MAO” and trimethylaluminium (TMA) proceeds by the concerted mechanism with the insertion of A1-CH3 groups into these Al-O bonds. The reaction produces “true” MAO showing ratio A1:CH3:O = 1:1.5:0.75. Calculated geometry and electronic structures of “true” MAO with n= 12 are presented. iii) “True” MAO and “classic” MAO exist in equilibrium. Driving force for the formation of “true” MAO is the decrease of enthalpy, and of “classic” MAO is the increase of entropy in the equilibrium reaction between “classic” MAO and A1(CH3)3 More... »

PAGES

63-71

References to SciGraph publications

  • 1995. The Role of MAO-Activators in ZIEGLER CATALYSTS
  • 1999. A DFT quantum-chemical study of the structures and reactive sites of polymethylalumoxane in METALORGANIC CATALYSTS FOR SYNTHESIS AND POLYMERIZATION
  • 1999. Formation, structure and mechanism of oligomeric methylaluminoxanes (MAO) in METALORGANIC CATALYSTS FOR SYNTHESIS AND POLYMERIZATION
  • 1999. In situ FTIR spectroscopy shows no evidence of reaction between MAO and TMA in METALORGANIC CATALYSTS FOR SYNTHESIS AND POLYMERIZATION
  • Book

    TITLE

    Organometallic Catalysts and Olefin Polymerization

    ISBN

    978-3-642-63987-6
    978-3-642-59465-6

    Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/978-3-642-59465-6_6

    DOI

    http://dx.doi.org/10.1007/978-3-642-59465-6_6

    DIMENSIONS

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