Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

A. Shimizu, Y. Hirao, T. Kubo, M. Nakano, E. Botek, B. Champagne

    Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

    5 Downloads (Pure)

    Abstract

    Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.
    Original languageEnglish
    Title of host publicationAIP Conference Proceedings
    Pages399-405
    Number of pages7
    Volume1504
    DOIs
    Publication statusPublished - 1 Jan 2012

    Fingerprint Dive into the research topics of 'Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations'. Together they form a unique fingerprint.

    Cite this