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Issue 8, 1986
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Internal dynamics and HF bond lengthening in the hydrogen-bonded heterodimer CH3CN⋯HF determined from nuclear hyperfine structure in its rotational spectrum

Abstract

Nuclear hyperfine structure has been resolved and analysed in each of the K= 0 and K= 1 components of the J= 2 â†� 1 transitions of the hydrogen-bonded heterodimers CH3C15N⋯HF and CH3C15N⋯DF to give the H, F nuclear spin–nuclear spin coupling constant DHF and the D-nuclear quadrupole coupling constant χD, respectively, of these symmetric top molecules. The additional determination of unperturbed transition frequencies for the K= 0 and K= 1 components of the J= 3 â†� 2 and 4 â†� 3 transitions for each species has allowed an accurate evaluation of the rotational constants B0 and the centrifugal distortion constants DJ and DJK as follows: [graphic omitted]. Analysis of these spectroscopic constants leads to the following molecular properties of CH3CN⋯HF: [graphic omitted].

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Article type: Paper
DOI: 10.1039/F29868201197
J. Chem. Soc., Faraday Trans. 2, 1986,82, 1197-1206

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    Internal dynamics and HF bond lengthening in the hydrogen-bonded heterodimer CH3CN⋯HF determined from nuclear hyperfine structure in its rotational spectrum

    P. Cope, D. J. Millen, L. C. Willoughby and A. C. Legon, J. Chem. Soc., Faraday Trans. 2, 1986, 82, 1197
    DOI: 10.1039/F29868201197

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