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Title:The soleil view on prototypical organic nitriles: selected vibrational modes of ethyl cyanide, C2H5CN, and spectroscopic analysis using an automated spectral assignment procedure (ASAP)
Author(s):Endres, Christian
Contributor(s):Thorwirth, Sven; Schlemmer, Stephan; Wehres, Nadine; Pirali, Olivier; McCarthy, Michael C.; Martin-Drumel, Marie-Aline; Caselli, Paola
Abstract:Vibrational spectra of small organic nitriles, propionitrile and n-butyronitrile, have been investigated at high spectral resolution at the French national synchroton facility SOLEIL using Fourier-transform far-infrared spectroscopy ($<$~700~cm$^{-1}$). The \textit{Automated Spectral Assignment Procedure} (ASAP)\footnote{M. A. Martin-Drumel, C. P. Endres, O. Zingsheim, T. Salomon, J. van Wijngaarden, O. Pirali, S. Gruet, F. Lewen, S. Schlemmer, M. C. McCarthy, and S. Thorwirth 2015, J. Mol. Spectrosc. 315, 72} has been used for line assignement and accurate determination of rotational level energies, in particular, of the $\nu_{20}$=1 and the $\nu_{12}$=1 states of propionitrile. The analysis does not only confirm the applicability of the ASAP in the treatment of (dense) high-resolution infrared spectra but also reveals some of its limitations which will be discussed in some detail.
Issue Date:2016-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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