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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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Published in: | Molecular physics 2018-12, Vol.116 (23-24), p.3530-3537 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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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. |
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ISSN: | 0026-8976 1362-3028 |
DOI: | 10.1080/00268976.2018.1467053 |