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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.
Subject(s):Conformers and isomers
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}
Issue Date:2019-06-18
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104375
DOI:10.15278/isms.2019.TJ03
Rights Information:Copyright 2019 Susanna L. Stephens
Date Available in IDEALS:2019-07-15
2020-01-25


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