Microwave rotational spectrum and ab initio computations on 4-cyanopyridine: Molecular structure and hyperfine interactions

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Natalja Vogt
  • K. P.Rajappan Nair
  • Jens Uwe Grabow
  • Jean Demaison

Organisationseinheiten

Externe Organisationen

  • Universität Ulm
  • Lomonosov Moscow State University
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Details

OriginalspracheEnglisch
Seiten (von - bis)3530-3537
Seitenumfang8
FachzeitschriftMolecular physics
Jahrgang116
Ausgabenummer23-24
Frühes Online-Datum13 Mai 2018
PublikationsstatusVeröffentlicht - 13 Mai 2018

Abstract

The cm-wave rotational spectrum of 4-cyanopyridine was studied on a pulsed supersonic jet-expansion Fourier-transform microwave spectrometer. The ground state rotational parameters for the parent and four 13C and two 15N isotopologues were determined with high accuracy in natural abundance including all quartic centrifugal distortion constants and nuclear quadrupole coupling parameters of the two nitrogen nuclei. With the study of both singly substituted 15N species, the nuclear origins of the hyperfine structures could be differentiated and the respective constants identified unambiguously. Different approaches have been used to determine the structure: empirical (rs), ab initio and semi-experimental (rse e) methods. The semi-experimental approach improves the accuracy significantly, whereas the Kraitchman's method fails again.

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Microwave rotational spectrum and ab initio computations on 4-cyanopyridine: Molecular structure and hyperfine interactions. / Vogt, Natalja; Nair, K. P.Rajappan; Grabow, Jens Uwe et al.
in: Molecular physics, Jahrgang 116, Nr. 23-24, 13.05.2018, S. 3530-3537.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Vogt N, Nair KPR, Grabow JU, Demaison J. Microwave rotational spectrum and ab initio computations on 4-cyanopyridine: Molecular structure and hyperfine interactions. Molecular physics. 2018 Mai 13;116(23-24):3530-3537. Epub 2018 Mai 13. doi: 10.1080/00268976.2018.1467053
Vogt, Natalja ; Nair, K. P.Rajappan ; Grabow, Jens Uwe et al. / Microwave rotational spectrum and ab initio computations on 4-cyanopyridine : Molecular structure and hyperfine interactions. in: Molecular physics. 2018 ; Jahrgang 116, Nr. 23-24. S. 3530-3537.
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abstract = "The cm-wave rotational spectrum of 4-cyanopyridine was studied on a pulsed supersonic jet-expansion Fourier-transform microwave spectrometer. The ground state rotational parameters for the parent and four 13C and two 15N isotopologues were determined with high accuracy in natural abundance including all quartic centrifugal distortion constants and nuclear quadrupole coupling parameters of the two nitrogen nuclei. With the study of both singly substituted 15N species, the nuclear origins of the hyperfine structures could be differentiated and the respective constants identified unambiguously. Different approaches have been used to determine the structure: empirical (rs), ab initio and semi-experimental (rse e) methods. The semi-experimental approach improves the accuracy significantly, whereas the Kraitchman's method fails again.",
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Download

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AU - Vogt, Natalja

AU - Nair, K. P.Rajappan

AU - Grabow, Jens Uwe

AU - Demaison, Jean

N1 - Funding Information: This work was supported by the Dr. Barbara Mez-Starck Foundation (Germany ) [grant number 2018-05], Deutsche Forschungsgemeinschaft (DFG ) [grant numbers GR1344/4-3, GR1344/5-1] and Land Niedersachsen. Publisher Copyright: © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

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