The geometry of tetrathiotetracene as a donor in charge transfer complexes: an ab initio theoretical investigation

Jean-Pol Boutique, Joseph Riga, Jacques Verbist, Joseph Fripiat, Joseph Delhalle

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    Résumé

    Ab initio STO-3G calculations are performed on both tetracene (T) and tetrathiotetracene (TTT), and their respective radical-cations. Mulliken populations indices and nodal structure of the HOMO explain the geometry changes of these compounds upon ionization. The strong relaxation energy calculated for tetrathiotetracene, and its low first ionization potential, are related to the grafting of the two disulfide bridges and largely justify the peculiar behavior of TTT upon charge transfer
    langue originaleAnglais
    Pages (de - à)175-183
    Nombre de pages9
    journalMolecular crystals and liquid crystals
    Volume101
    Numéro de publication1-2
    Les DOIs
    Etat de la publicationPublié - 1983

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