Investigation on nonlinear optical properties of ladder-structure polydiacetylenes derivatives by using the elongation finite-field method

Wei Chen, Guang tao Yu, Feng Long Gu, Yuriko Aoki

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    21 Citations (Scopus)


    The ab initio elongation finite-field method is applied to four ladder-structure polydiacetylenes derivatives to investigate the effects of arrangements of donors and acceptors on their nonlinear optical properties. All four systems have large (hyper)poarlizabilities. It is found that the same-direction electron transfer path perpendicular to the molecular axis of ladder-type polydiacetylenes can increase their first hyperpolarizabilities, while the electron transfer path parallel to the molecular axis can effectively increase their second hyperpolarizabilities. It should be mentioned that the random arrangement of donors and acceptors should be avoided in designing the nonlinear optical materials like polydiacetylenes.

    Original languageEnglish
    Pages (from-to)175-179
    Number of pages5
    JournalChemical Physics Letters
    Issue number1-3
    Publication statusPublished - May 25 2009


    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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