The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

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    Résumé

    The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended Hückel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.
    langue originaleAnglais
    Pages (de - à)317-332
    Nombre de pages16
    journalJournal of Magnetic resonance
    Volume26
    Numéro de publication2
    Les DOIs
    Etat de la publicationPublié - 1977

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