A Theoretical Study of Polyoxometalates and Dendrizyme Model Compounds

Ralf Brodbeck () and Dirk Andrae ()
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Ralf Brodbeck: Universität Bielefeld, Fakultät für Chemie
Dirk Andrae: Universität Bielefeld, Fakultät für Chemie

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2007, 2009, pp 129-142 from Springer

Abstract: 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.

Date: 2009
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-69182-2_10

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DOI: 10.1007/978-3-540-69182-2_10

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