Chapter 118. Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling

  1. Prof. Norbert Auner5 and
  2. Prof. Johann Weis6
  1. E. Nikitina1,
  2. V. Khavryutchenko2,
  3. E. Sheka3,
  4. H. Barthel4 and
  5. J. Weis4

Published Online: 28 APR 2008

DOI: 10.1002/9783527619917.ch118

Organosilicon Chemistry IV: From Molecules to Materials

Organosilicon Chemistry IV: From Molecules to Materials

How to Cite

Nikitina, E., Khavryutchenko, V., Sheka, E., Barthel, H. and Weis, J. (2000) Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling, in Organosilicon Chemistry IV: From Molecules to Materials (eds N. Auner and J. Weis), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527619917.ch118

Editor Information

  1. 5

    Inst. für Anorganische Chemie, der Universität Frankfurt, Marie-Curie-Strasse 11, D-60439 Frankfurt am Main, Germany, Phone: 0 69/7 98-29180, -29591, Fax: 069/798-29188

  2. 6

    Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Hess-Strasse 24, D-84489 Burghausen, Germany

Author Information

  1. 1

    Institute of Applied Mechanics, Russian Academy of Sciences Leninsky Prospekt, 31 A, Moscow, 117334 Russia Tel.: Int. code + (095)9385518, Fax: Int. code + (095)9380711

  2. 2

    Institute of Surface Chemistiy, National Academy of Sciences of Ukraine Kiev, 252028 Ukraine

  3. 3

    Russian People's Friendship University, General Physics Department ul, Ordjonikidze, 3, Moscow, 117302 Russia

  4. 4

    Wacker-Chemie GmbH, Werk Burghausen D-84480 Burghausen, Germany

Publication History

  1. Published Online: 28 APR 2008
  2. Published Print: 17 JAN 2000

ISBN Information

Print ISBN: 9783527298549

Online ISBN: 9783527619917

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Keywords:

  • quantum-chemical modeling;
  • semiempirical;
  • polydimethylsiloxane oligomer adsorption;
  • hydroxylated fumed silica;
  • silylated fumed silica

Summary

To gain a better understanding of the microscopic intermolecular interactions between hmed silica particles and polydimethylsiloxane (PDMS) polymers, a quantum-chemical modelling in the framework of modified semiempirical AM1 and PM3 methods has been performed for a series of superclusters simulating fragments of a real particle surface interacting with five-membered PDMS oligomers. Impacts of chemical composition and structural configuration of both substrates and oligomers on the adsorption of the latter has been studied.