A Theoretical Study on the Nonlinear Optical Second-order Properties of Azobenzene Series Molecules

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (4): 596.

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A Theoretical Study on the Nonlinear Optical Second-order Properties of Azobenzene Series Molecules

FENG Ji-Kang¹, WANG Hai-Chuan², XIAO Chang-Yong³, SUN Chia-Chong³

1. Deparment of Chemistry, Jilin University, Changchun 130023;
2. Changchun Institute of Applied Chemistry, Academia Sinica;
3. Institute of Theoretical Chemistry, Jilin University

Received:1995-03-09 Online:1996-04-24 Published:1996-04-24

Abstract

Abstract: On the basis of AM1 and INDO/CImethods, we devise the program for the calculation of nonlinear second-order optical susceptibilities βijk and perform systematic theoreticalstudies on the nonlinear optical second-order properties of azobenzene series molecules ,i.e.on the basis of ,we induced different donors on the left sideof phenyl ring, and different acceptors on the right side of phenyl ring,and examined therule of β variation.The regularity summarized from the calculated results has been explainedmicromechanically.Finally,a molecule having a big nonlinear second-order optical susceptibility has been designed.

Key words: Azo dyes, NLO second-order property, Molecular design

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FENG Ji-Kang, WANG Hai-Chuan, XIAO Chang-Yong, SUN Chia-Chong. A Theoretical Study on the Nonlinear Optical Second-order Properties of Azobenzene Series Molecules[J]. Chem. J. Chinese Universities, 1996, 17(4): 596.

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A Theoretical Study on the Nonlinear Optical Second-order Properties of Azobenzene Series Molecules

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