Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Nadine Wehres
  • Marius Hermanns
  • Olivia H. Wilkins
  • Kirill Borisov
  • Frank Lewen
  • Jens Uwe Grabow
  • Stephan Schlemmer
  • Holger S.P. Muller

Externe Organisationen

  • Universität zu Köln
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Details

OriginalspracheEnglisch
AufsatznummerA140
Seitenumfang11
FachzeitschriftAstronomy and astrophysics
Jahrgang615
Frühes Online-Datum27 Juli 2018
PublikationsstatusVeröffentlicht - Juli 2018

Abstract

We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN). Spectra were taken between 2 and 24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 403 GHz were recorded by means of frequency modulated (FM) absorption spectroscopy. The analysis yields precise rotational constants and higher order distortion constants, as well as a set of14N nuclear electric quadrupole coupling parameters for each of the two conformers. In addition, quantum chemical calculations were performed in order to assist the assignments. Frequency calculations yield insight into the vibrational energy structure of the two conformers, from which partition functions and vibrational correction factors are determined. These factors are used to determine experimentally and computationally the energy difference between the two conformers, which is revealed to be negligible. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is a perfect test case for our knowledge of branched molecule formation in space.

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Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz. / Wehres, Nadine; Hermanns, Marius; Wilkins, Olivia H. et al.
in: Astronomy and astrophysics, Jahrgang 615, A140, 07.2018.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Wehres, N, Hermanns, M, Wilkins, OH, Borisov, K, Lewen, F, Grabow, JU, Schlemmer, S & Muller, HSP 2018, 'Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz', Astronomy and astrophysics, Jg. 615, A140. https://doi.org/10.1051/0004-6361/201832994
Wehres, N., Hermanns, M., Wilkins, O. H., Borisov, K., Lewen, F., Grabow, J. U., Schlemmer, S., & Muller, H. S. P. (2018). Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz. Astronomy and astrophysics, 615, Artikel A140. https://doi.org/10.1051/0004-6361/201832994
Wehres N, Hermanns M, Wilkins OH, Borisov K, Lewen F, Grabow JU et al. Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz. Astronomy and astrophysics. 2018 Jul;615:A140. Epub 2018 Jul 27. doi: 10.1051/0004-6361/201832994
Wehres, Nadine ; Hermanns, Marius ; Wilkins, Olivia H. et al. / Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz. in: Astronomy and astrophysics. 2018 ; Jahrgang 615.
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title = "Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz",
abstract = "We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN). Spectra were taken between 2 and 24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 403 GHz were recorded by means of frequency modulated (FM) absorption spectroscopy. The analysis yields precise rotational constants and higher order distortion constants, as well as a set of14N nuclear electric quadrupole coupling parameters for each of the two conformers. In addition, quantum chemical calculations were performed in order to assist the assignments. Frequency calculations yield insight into the vibrational energy structure of the two conformers, from which partition functions and vibrational correction factors are determined. These factors are used to determine experimentally and computationally the energy difference between the two conformers, which is revealed to be negligible. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is a perfect test case for our knowledge of branched molecule formation in space.",
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author = "Nadine Wehres and Marius Hermanns and Wilkins, {Olivia H.} and Kirill Borisov and Frank Lewen and Grabow, {Jens Uwe} and Stephan Schlemmer and Muller, {Holger S.P.}",
note = "Funding Information: Acknowledgements. We thank Oliver Zingsheim and Dennis Wachsmuth for help during the FTMW measurements in Hannover. We are grateful to Arnaud Belloche for communicating the results of a search for 3-methylbutyronitrile in the EMoCA survey. This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the collaborative research grant SFB 956 “Conditions and Impact of Star Formation”, project areas B4 and B3. Olivia Wilkins acknowledges support from a Fulbright U.S. Student Research Award.",
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T1 - Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz

AU - Wehres, Nadine

AU - Hermanns, Marius

AU - Wilkins, Olivia H.

AU - Borisov, Kirill

AU - Lewen, Frank

AU - Grabow, Jens Uwe

AU - Schlemmer, Stephan

AU - Muller, Holger S.P.

N1 - Funding Information: Acknowledgements. We thank Oliver Zingsheim and Dennis Wachsmuth for help during the FTMW measurements in Hannover. We are grateful to Arnaud Belloche for communicating the results of a search for 3-methylbutyronitrile in the EMoCA survey. This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the collaborative research grant SFB 956 “Conditions and Impact of Star Formation”, project areas B4 and B3. Olivia Wilkins acknowledges support from a Fulbright U.S. Student Research Award.

PY - 2018/7

Y1 - 2018/7

N2 - We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN). Spectra were taken between 2 and 24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 403 GHz were recorded by means of frequency modulated (FM) absorption spectroscopy. The analysis yields precise rotational constants and higher order distortion constants, as well as a set of14N nuclear electric quadrupole coupling parameters for each of the two conformers. In addition, quantum chemical calculations were performed in order to assist the assignments. Frequency calculations yield insight into the vibrational energy structure of the two conformers, from which partition functions and vibrational correction factors are determined. These factors are used to determine experimentally and computationally the energy difference between the two conformers, which is revealed to be negligible. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is a perfect test case for our knowledge of branched molecule formation in space.

AB - We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN). Spectra were taken between 2 and 24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 403 GHz were recorded by means of frequency modulated (FM) absorption spectroscopy. The analysis yields precise rotational constants and higher order distortion constants, as well as a set of14N nuclear electric quadrupole coupling parameters for each of the two conformers. In addition, quantum chemical calculations were performed in order to assist the assignments. Frequency calculations yield insight into the vibrational energy structure of the two conformers, from which partition functions and vibrational correction factors are determined. These factors are used to determine experimentally and computationally the energy difference between the two conformers, which is revealed to be negligible. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is a perfect test case for our knowledge of branched molecule formation in space.

KW - Astrochemistry

KW - ISM: molecules

KW - Laboratory: molecular

KW - Radio lines: ISM

KW - Techniques: spectroscopic

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