University of Illinois Urbana-Champaign

Conformational isomerism of n-butyl nitrate studied by microwave spectroscopy

Stephens, Susanna L.

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1334779.pptx
3637.pdf

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https://hdl.handle.net/2142/104375

Description

Title
Conformational isomerism of n-butyl nitrate studied by microwave spectroscopy
Author(s)
Stephens, Susanna L.
Contributor(s)
  • Novick, Stewart E.
  • Cooke, S.A.
  • Blake, Thomas A.
  • Brauer, Carolyn
  • Signore, Joshua A.
Issue Date
2019-06-18
Keyword(s)
Conformers and isomers
Date of Ingest
  • 2019-07-15T22:16:47Z
  • 2020-01-25T19:30:30Z
Abstract
The rotational spectrum of n-butyl nitrate was measured with a chirped pulse Fourier transform microwave \mbox{spectrometer} over the range of 7-13 GHz. This allowed for the identification and assignment of five conformers, AGA, GAA, GGA, AAA, and GG'A with intensity ratios of approximately 1 : 0.2 : 0.2 : 0.1 : 0.1. These conformers were \mbox{subsequently} investigated by Balle-Flygare Fourier transform microwave spectroscopy in order to resolve the nuclear \mbox{electric} quadruople coupling splitting and for further transitions to be collected, allowing improved fitting. Isotopic \mbox{substitutions} at natural abundance were also observed for the AGA conformer. Quantum chemical calculations reveal that the AGA \mbox{conformer} is the lowest in energy. A variety of computational methods were used to explore the energy ordering and barriers between inter-conversion of the lowest lying energy conformers. This work extends a series of other alkyl nitrate works studied by microwave and mm-wave spectroscopy.\footnote{Methyl Nitrate; W.B. Dixon, E.B. Wilson, {\it{J. Chem. Phys.}}, {\bf{35}}, 191 (1961)} \footnote{Ethyl Nitrate; D.G. Scroggrin, J.M. River, E.B. Wilson, {\it{J. Chem. Phys.}}, {\bf{60}}, 1376 (1974); J. Thomas, I. Medvedev, D. Dolson, ISMS 2014} \footnote{n-Propyl Nitrate; W. Orellana, S.L. Stephens, S.E. Novick, S.A. Cooke, C. Brauer, T.A. Blake, ISMS 2019} \begin{center} \includegraphics[width=0.95\textwidth] {nBN.eps} \end{center}
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104375
DOI
https://doi.org/10.15278/isms.2019.TJ03
Copyright and License Information
Copyright 2019 Susanna L. Stephens

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Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY