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The gas-phase equilibrium structures of Si 8O 12(OSiMe 3) 8 and Si 8O 12(CHCH 2) 8

Research output: Contribution to journalArticle

Author(s)

  • D.A. Wann
  • C.N. Dickson
  • P.D. Lickiss
  • H.E. Robertson
  • D.W.H. Rankin

Department/unit(s)

Publication details

JournalInorganic Chemistry
DatePublished - 4 Apr 2011
Issue number7
Volume50
Pages (from-to)2988-2994
Original languageEnglish

Abstract

The equilibrium molecular structure of Si 8O 12(OSiMe 3) 8 has been determined in the gas phase by electron diffraction (GED). With OSi-containing substituents on the cage silicon atoms, this molecule contains a moiety, which would, if reproduced in a periodic manner, yield a zeolite-type structure. Extensive ab initio calculations were used to identify two conformers of this molecule, with D 4 and D 2 point-group symmetries; the D 4- symmetric conformer was approximately 1.2 kJ mol -1 lower in energy. With 132 atoms in each conformer, this is one of the largest studies to be undertaken using gas electron diffraction. Semiempirical 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. The structure of Si 8O 12(CHCH 2) 8 has also been determined by GED. Calculations showed that the vinyl groups are fairly unhindered and rotate between three minimum-energy positions. Ultimately, all possible combinations of the vinyl groups in these low-energy positions were accounted for in the GED model. © 2011 American Chemical Society.

Bibliographical note

Cited By (since 1996):6

Export Date: 1 October 2013

Source: Scopus

CODEN: INOCA

doi: 10.1021/ic102457w

PubMed ID: 21384904

Language of Original Document: English

Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom; email: derek.wann@ed.ac.uk

Chemicals/CAS: Gases; Organosilicon Compounds

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    Research areas

  • organosilicon derivative, article, chemical structure, chemistry, gas, molecular dynamics, quantum theory, Gases, Models, Molecular, Molecular Dynamics Simulation, Molecular Structure, Organosilicon Compounds, Quantum Theory

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