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A Theoretical Study of Polyoxometalates and Dendrizyme Model Compounds

In: High Performance Computing in Science and Engineering, Garching/Munich 2007

Author

Listed:
  • Ralf Brodbeck

    (Universität Bielefeld, Fakultät für Chemie)

  • Dirk Andrae

    (Universität Bielefeld, Fakultät für Chemie)

Abstract

We firstly report on a density functional study of molecular structures and other properties of several molybdenum and tungsten polyoxometalates. These are, respectively, of the Lindqvist, α-Keggin, α-Wells–Dawson, and Preyssler type. A force field for classical molecular dynamics (MD) simulations is derived from quantum chemical data for two α-Keggin tungstates. The second part of this report is devoted to results from MD simulations performed for eight dendrimer-encapsulated polyoxometalates in trichloromethane solution. These neutrally charged ion clusters are model compounds for ‘dendrizymes’, a novel class of biomimetic supramolecular catalysts with enzyme-like activity profile. The influence of dendrimer type and number on the solvent molecule distribution within the dendrimer shell is studied. Our approach may prove helpful in searching potentially promising dendrizyme compounds without requiring to perform separate MD simulations for every dendrizyme/substrate combination.

Suggested Citation

  • Ralf Brodbeck & Dirk Andrae, 2009. "A Theoretical Study of Polyoxometalates and Dendrizyme Model Compounds," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Matthias Brehm (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2007, pages 129-142, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-69182-2_10
    DOI: 10.1007/978-3-540-69182-2_10
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