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

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 13 C and two 15 N isotopologues were determined with high accuracy in natural abundance includi...

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Bibliographic Details
Published in:Molecular physics 2018-12, Vol.116 (23-24), p.3530-3537
Main Authors: Vogt, Natalja, Nair, K. P. Rajappan, Grabow, Jens-Uwe, Demaison, Jean
Format: Article
Language:English
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Summary: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 13 C and two 15 N 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 15 N 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 (r s ), ab initio and semi-experimental ( ) methods. The semi-experimental approach improves the accuracy significantly, whereas the Kraitchman's method fails again.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2018.1467053