Condensed five-membered heterocycles with potentialities as conducting polymers: ab initio electronic structures and theoretical valence X-ray photoelectron spectra

Roberto LAZZARONI, Jean-Pol BOUTIQUE, Joseph Riga, Jacques Verbist, Joseph Fripiat, Joseph Delhalle

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    Résumé

    The electronic structures of pyrrolo-[2,3-b]- and -[3,2-b]-pyrroles, and the equivalent thienopyrroles and thienothiophenes have been investigated by MNDO and STO-3G ab initio calculations on model molecules. In agreement with previously reported u.v. photoelectron spectral data and semiempirical calculations, the [3,2-b] derivatives display lower ionization potentials than their [2,3-b] homologues. For two compounds, a discrepancy regarding the nature of the HOMO is found between these theoretical results and ours. As experimental X-ray photoelectron spectral data have to be obtained, simulated valence X-ray spectra based on the molecular intensity model proposed by Gelius have been calculated.
    langue originaleAnglais
    Pages (de - à)97-102
    Nombre de pages6
    journalJournal of the Chemical Society. Perkin Transactions 2
    Numéro de publication1
    Les DOIs
    Etat de la publicationPublié - 1985

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