Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

Anna Pomogaeva, Feng Long Gu, Akira Imamura, Yuriko Aoki

    Research output: Contribution to journalArticlepeer-review

    19 Citations (Scopus)

    Abstract

    The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.

    Original languageEnglish
    Pages (from-to)453-460
    Number of pages8
    JournalTheoretical Chemistry Accounts
    Volume125
    Issue number3-6
    DOIs
    Publication statusPublished - Mar 2010

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

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