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Studies of delocalized electron bonding

II. The effect of additional resonance structures on the bonding between protons in methane

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Abstract

Valence Bond calculations are made using the methane-type models, CH 2, CH 3, and CH 4. The calculated proton spin-spin coupling constants are found to depend on the complexity of the model. These coupling constants are related to the exchange order and bond order, which are useful as explicit measures of the extent of delocalized electron bonding.

Zusammenfassung

An den Modellen vom Methantyp: CH 2, CH 3, und CH 4 werden Valenzstrukturrechnungen ausgeführt. Es ergibt sich, daß die errechneten Spin-Spin-Kopplungskonstanten der Protonen vom Umfang des Modells abhängen. Diese Kopplungskonstanten werden mit Austausch- und Bindungsordnung verknüpft, die als explizites Maß für die delokalisierte Elektronenbindung von Nutzen sind.

Résumé

Des calculs sur les modèles du type méthane: CH 2, CH 3, et CH 4 sont faits dans le cadre de la méthode de la mésomérie. On trouve que les constantes de couplage spin-spin protonique dépendent de la complexité du modèle. Ces constantes de couplage sont liées aux indices d'échange et de liaison, quantités qui peuvent servir de mesures explicites de la délocalisation de la liaison électronique.

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Authors and Affiliations

  1. Department of Chemistry, Texas Technological College, Lubbock, Texas

    Harry G. Hecht

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  1. Harry G. Hecht
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Hecht, H.G. Studies of delocalized electron bonding. Theoret. Chim. Acta 1, 222–225 (1963). https://doi.org/10.1007/BF00526874

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  • DOI: https://doi.org/10.1007/BF00526874

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