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Theory of deuterium effect on the ESR spectra of cyclic polyene radicals a semiempirical approach

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Abstract

The effect of substituting one hydrogen atom with a deuterium atom on the spin density distribution of cyclic aromatic mononegative ions is theoretically investigated. Vibronic interaction with CH modes is considered and evaluated on the basis of a semiempirical approach which makes use of experimental I.R. results. The predictions are consistent with the available experimental data.

Zusammenfassung

Die Auswirkung einer einfachen Deuteriumsubstitution auf die Verteilung der Spindichte bei einfach-negativen aromatischen Ionen wird theoretisch untersucht. Die Vibrationswechselwirkung mit CH-Schwingungen wird mit Hilfe einer semiempirischen NÄherung untersucht. Die Voraussagen stimmen mit den experimentellen Daten überein.

Résumé

L'effet de la substitution d'un atome d'hydrogène par un atome de deuterium sur la distribution de densité de spin dans les ions aromatiques négatifs est étudiée théoriquement. L'interaction vibronique avec les modes C-H est considérée et évaluée sur une base semi-empirique utilisant des résultats expérimentaux de spectroscopie infra-rouge. Les prédictions ne contredisent pas les données expérimentales existantes.

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Authors and Affiliations

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

    M. Rossi, P. L. Nordio & G. Giacometti

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

Support by the Italian National Research Council, Chemistry Committee, is gratefully acknowledged. One of us (P. L. N.) is grateful to Montecatini-Edison S.p.A. for a maintenance grant.

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Rossi, M., Nordio, P.L. & Giacometti, G. Theory of deuterium effect on the ESR spectra of cyclic polyene radicals a semiempirical approach. Theoret. Chim. Acta 10, 263–268 (1968). https://doi.org/10.1007/BF00529347

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  • DOI: https://doi.org/10.1007/BF00529347

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