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Non-neighbour effects on hyperfine coupling constants in alternant hydrocarbon radicals

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Abstract

An improvement of the McConnell formula for the correlation of hydrogen coupling constants in alternant hydrocarbon ions is derived.

The new formula is analogous to the one recently proposed by Colpa and Bolton and is obtained without introducing any charge effect but only considering, in the first order perturbation expansion, terms arising from hydrogen next nearest neighbour carbon p orbitals.

Zusammenfassung

Die McConnell-Formel für die Wasserstoff-Kopplungskonstante in alternierenden Kohlenwasserstoffionen wird verbessert. Die neue Formel ist ein Analogen der kürzlich von Colpa und Bolton vorgeschlagenen, wird aber ohne Einführung von Ladungseffekten erhalten. Sie ergibt sich vielmehr durch Hinzunahme der Glieder, die die der CH-Bindung benachbarten Kohlenstoff-p-Eigenfunktionen in erster Näherung berücksichtigen.

Résumé

La formule de McConnell pour les constantes de couplage hyperfin protonique dans les ions des hydrocarbures alternants est améliorée.

La nouvelle formule est analogue à une autre proposée récemment par Colpa et Bolton; on l'obtient, sans introduire des effets de charge, seulement par inclusion des termes perturbateurs de premier ordre, dérivant des orbitales p des carbones adjacent à la liaison C-H considérée.

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References

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  2. —, and Dos Santos-Veiga: Mol. Physics 5, 285 (1962).

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  3. Colpa, J. P., and J. R. Bolton: Mol. Physics 6, 273 (1963) (referred to as C. B. in the course of the paper).

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  4. McConnell, H. M., and D. B. Chesnut: J. chem. Physics 28, 107 (1958).

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  5. Ruedenberg, K.: J. chem. Physics 34, 1861 (1961).

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Authors and Affiliations

  1. Institute of Physical Chemistry, University of Padua, Italy

    G. Giacometti, P. L. Nordio & M. V. Pavan

Authors
  1. G. Giacometti
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  2. P. L. Nordio
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  3. M. V. Pavan
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Additional information

We thank the Italian National Research Council (Chemistry Commitee, Research Group IV) for financial support. One of us (P.L.N.) is grateful to Sicedison S.p.A. for a grant.

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Giacometti, G., Nordio, P.L. & Pavan, M.V. Non-neighbour effects on hyperfine coupling constants in alternant hydrocarbon radicals. Theoret. Chim. Acta 1, 404–409 (1963). https://doi.org/10.1007/BF00527090

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  • DOI: https://doi.org/10.1007/BF00527090

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