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Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (9): 1424.

• Articles • Previous Articles     Next Articles

A Theoretical Studies On Nonlinear Second-order Optical Properties of p-Nitrobis (phenylethynyl)benzene Series Derivatives

FU Wei1, FENG Ji-Kang1, REN Ai-Min1, CUI Meng1, SUN Xiu-Yun1, LI Yao-Xian2   

  1. 1. Institute of Theoretical Chemistry, National Laboratory of Theoretical and Computational Chemisiry Jilin University, Changchun 130023, China;
    2. Key Laboratory for Supramolecular Structure and Spectroscopy, Department of Chemistry, Jilin University, Changchun 130023, China
  • Received:1998-11-24 Online:1999-09-24 Published:1999-09-24

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Abstract: On the basis 0f ZINDO methods, according to the sum-over-states expression, wedevised the program for the calculati0n of the nonlinear sec0nd-order optical susceptibilities,βijkand βμ of molecules, and studied the structures and nonlinear optical properties of p-nitrobis(phenylethynyl)benzene series derivatives.The influence of the molecular conjugatedchain lengths, and the donor to βμ.was examined.lt is concluded that the donor substitutedon p-nitr0 bis(phenylethynyl)benzene series derivatives facilitates the nonlinear second-orderoptical susceptibility.Extending the conjugated area, the nonlinear second-order optical sus-ceptibility increases too, but the transparency has not been greatly influenced.

Key words: p-Nitro bis (phenylethynyl) benzene series derivatives, Nonlinear second-order optical susceptibility, ZINDO-SOS

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