By the same authors

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The gas-phase structure of the hexasilsesquioxane Si6O 9(OSiMe3)6

Research output: Contribution to journalArticle

Author(s)

  • D.A. Wann
  • A.M. Reilly
  • F. Rataboul
  • P.D. Lickiss
  • D.W.H. Rankin

Department/unit(s)

Publication details

JournalZeitschrift fur Naturforschung. Section B: A Journal of Chemical Sciences
DatePublished - 2009
Issue number11-12
Volume64
Number of pages7
Pages (from-to)1269-1275
Original languageUndefined/Unknown

Abstract

The equilibrium molecular structure of the hexasilsesquioxane, Si 6O9(OSiMe3)6, has been determined in the gas phase by electron diffraction. With OSi-containing substituents on the cage silicon atoms, this molecule closely resembles the moiety that if reproduced in a periodic manner would yield a zeolite-type structure. Semi-empirical molecular-dynamics (SE-MD) calculations were used to give amplitudes of vibration, vibrational distance corrections (differences between interatomic distances in the equilibrium structure and the vibrationally averaged distances that are given directly by the diffraction data) and anharmonic constants. A number of different SE-MD methods were tested, and their results are compared. The inclusion of d-type orbitals in the SE-MD method is crucial for obtaining accurate vibrational quantities for Si6O 9(OSiMe3)6, with the PM6 and MNDO/D methods both giving acceptable values. 2009 Verlag der Zeitschrift für Naturforschung, Tübingen.

Bibliographical note

Cited By (since 1996):2

Export Date: 1 October 2013

Source: Scopus

Language of Original Document: English

Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom

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    Research areas

  • Gas electron diffraction, Molecular dynamics, Silsesquioxane

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