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

Research output: Contribution to journal › Article › Research › peer review

Authors

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

Research Organisations

External Research Organisations

  • Ulm University
  • Lomonosov Moscow State University
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Details

Original languageEnglish
Pages (from-to)3530-3537
Number of pages8
JournalMolecular physics
Volume116
Issue number23-24
Early online date13 May 2018
Publication statusPublished - 13 May 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.

Keywords

    4-Cyanopyridine, ab initio and semi-experimental equilibrium molecular structures, hyperfine structure, microwave spectrum, nuclear quadrupole coupling

ASJC Scopus subject areas

Cite this

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, Vol. 116, No. 23-24, 13.05.2018, p. 3530-3537.

Research output: Contribution to journal › Article › Research › 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 May 13;116(23-24):3530-3537. Epub 2018 May 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 ; Vol. 116, No. 23-24. pp. 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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