University of Illinois Urbana-Champaign

Tunneling effects and conformation determination of the polar forms of 1,3,5-trisilapentane

Marshall, Frank E.

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2700.pdf
990900.pptx

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https://hdl.handle.net/2142/97054

Description

Title
Tunneling effects and conformation determination of the polar forms of 1,3,5-trisilapentane
Author(s)
Marshall, Frank E.
Contributor(s)
  • Grubbs, G.S., II
  • Guirgis, Gamil A.
  • Wurrey, Charles J.
  • Gillcrist, David Joseph
  • Tonks, William Raymond Neal
Issue Date
2017-06-20
Keyword(s)
  • Large amplitude motions
  • Internal rotation
Date of Ingest
  • 2017-07-27T20:15:37Z
  • 2018-01-29T23:06:17Z
Abstract
1,3,5-trisilapentane has been synthesized and studied in the microwave region for the first time using CP-FTMW spectroscopy. The lowest calculated energy structure, $C_2$ is essentially non-polar with a calculated dipole of 0.063 D. However, slightly higher in energy at 145 cm$^{-1}$ and 196 cm$^{-1}$ are the calculated energies for the $C_1$ and $C_{2v}$ conformations, respectively. These structures have much larger dipoles calculated at 1.07 D for $C_1$ and 4.88 D for $C_{2v}$. Both of these structures have been confirmed using experiment and the details of such analysis will be discussed._x000d_ _x000d_ In addition to the structure determination, 1,3,5-trisilapentane has two terminal -SiH$_3$ groups. The calculated barrier to internal rotation of these groups are calculated to be 327.5 cm$^{-1}$ for $C_{2v}$ and 343.2 cm$^{-1}$ for $C_1$. This barrier is low enough to exhibit internal rotation splitting in the spectra and treatment of these motions in the analysis will be discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97054
DOI
https://doi.org/10.15278/isms.2017.TI09
Copyright and License Information
Copyright 2017 Frank E. Marshall

Owning Collections

Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY