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

Marshall, Frank E.

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

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

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

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

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