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 journalArticle

    18 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 1 2010

    Fingerprint

    elongation
    Electronic structure
    Elongation
    Chalcogens
    Optical properties
    electronic structure
    optical properties
    oligomers
    Oligomers
    Band structure
    Polymers
    polymers

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

    Cite this

    Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method. / Pomogaeva, Anna; Gu, Feng Long; Imamura, Akira; Aoki, Yuriko.

    In: Theoretical Chemistry Accounts, Vol. 125, No. 3-6, 01.03.2010, p. 453-460.

    Research output: Contribution to journalArticle

    @article{57465eabb415458281d6d64fde2bffbc,
    title = "Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method",
    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.",
    author = "Anna Pomogaeva and Gu, {Feng Long} and Akira Imamura and Yuriko Aoki",
    year = "2010",
    month = "3",
    day = "1",
    doi = "10.1007/s00214-009-0576-2",
    language = "English",
    volume = "125",
    pages = "453--460",
    journal = "Theoretical Chemistry Accounts",
    issn = "1432-881X",
    publisher = "Springer New York",
    number = "3-6",

    }

    TY - JOUR

    T1 - Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

    AU - Pomogaeva, Anna

    AU - Gu, Feng Long

    AU - Imamura, Akira

    AU - Aoki, Yuriko

    PY - 2010/3/1

    Y1 - 2010/3/1

    N2 - 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.

    AB - 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.

    UR - http://www.scopus.com/inward/record.url?scp=77949263083&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=77949263083&partnerID=8YFLogxK

    U2 - 10.1007/s00214-009-0576-2

    DO - 10.1007/s00214-009-0576-2

    M3 - Article

    AN - SCOPUS:77949263083

    VL - 125

    SP - 453

    EP - 460

    JO - Theoretical Chemistry Accounts

    JF - Theoretical Chemistry Accounts

    SN - 1432-881X

    IS - 3-6

    ER -