Calculation of static (Hyper)polarizabilities for π-conjugated donor/acceptor molecules and block copolymers by the elongation finite-field method

S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, Y. Aoki

    Research output: Contribution to journalArticle

    33 Citations (Scopus)

    Abstract

    The elongation finite-field (elongation-FF) method is applied to calculate static (hyper)polarizabilities of π-conjugated chains, with donor and/or acceptor substituents, as well as a heterol block copolymer. Substituent effects on the linear polarizability (α) and second hyperpolarizability (γ) are modest, but a large first hyperpolarizability (β) can be induced. The dependence of β on chain length is rationalized on the basis of quasi-symmetry and donor/acceptor strength. Our copolymer consists of alternating blocks containing pyrrole rings and silole rings, which generates a quantum well. Copolymerization induces a fairly small β that oscillates in sign from block to block. The effect on α and γ is to enhance the contribution of the pyrrole blocks and diminish, by a larger amount, the contribution of the silole blocks.

    Original languageEnglish
    Pages (from-to)8478-8484
    Number of pages7
    JournalJournal of Physical Chemistry A
    Volume108
    Issue number40
    DOIs
    Publication statusPublished - Oct 7 2004

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

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