Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

J. L. Faulon, D. A. Loy, G. A. Carlson, K. J. Shea

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Phenylene- and terphenylene-bridged polysilsesquioxane networks are modeled using computer-aided structure elucidation and molecular-dynamics (MD) simulations. The models are matched with analytical results such as elemental analysis, solid-state 29Si NMR, and gas-sorption porosimetry. Models which are cross-linked in every direction in three-dimensional space do not contain pore volume and are rejected. Models which are cross-linked in only two dimensions fit well with all analytical data. In conclusion, the bridged polysilsesquioxane networks seem to be formed by an aggregation of two-dimensional structures covalently or hydrogen bonded together.

Original languageEnglish (US)
Pages (from-to)334-346
Number of pages13
JournalComputational Materials Science
Volume3
Issue number3
DOIs
StatePublished - Jan 1995
Externally publishedYes

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ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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