Theoretical design for organic nonlinear optical materials

Shin Ichi Ohnishi, Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec, Yuriko Aoki

    Research output: Contribution to conferencePaperpeer-review


    We developed the Elongation-FF method incorporating Finite-field approach into the theoretical synthesis method of aperiodic polymers (Elongation method) for polymer NLO materials design. This method was applied to polydiacetylene (PDA) derivatives to examine the substituent effects. As the substituted systems, we adopted three models, that is, D-(-CH=CH-CEC-)n-CH=CAH, (-CD=CA-CEC-CA=CD-)n, (-CD=CD-CEC-CA=CA-)n. As a result, it is shown that the last model exhibits much higher NLO properties than the other models. Furthermore, we examined the relationship between hydrogen bond interactions and second hyperpolarizability (β) to design molecular crystal NLO materials. Through-space/bond interaction analysis showed that the intermolecular hydrogen bond decreases β value of urea cluster.

    Original languageEnglish
    Number of pages1
    Publication statusPublished - 2005
    Event54th SPSJ Annual Meeting 2005 - Yokohama, Japan
    Duration: May 25 2005May 27 2005


    Other54th SPSJ Annual Meeting 2005

    All Science Journal Classification (ASJC) codes

    • General Engineering


    Dive into the research topics of 'Theoretical design for organic nonlinear optical materials'. Together they form a unique fingerprint.

    Cite this