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ZJUS-B
Journal of Zhejiang University-SCIENCE B (Biomedicine & Biotechnology)  2005, Vol. 6 Issue ( 6): 25-    DOI: 10.1631/jzus.2005.B0584
    
Study on the prediction of visible absorption maxima of azobenzene compounds
LIU Jun-na, CHEN Zhi-rong, YUAN Shen-feng
School of Materials Science and Chemical Engineering, Zhejiang University, Hangzhou 310027, China
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Abstract  The geometries of azobenzene compounds are optimized with B3LYP/6-311G* method, and analyzed with nature bond orbital, then their visible absorption maxima are calculated with TD-DFT method and ZINDO/S method respectively. The results agree well

Key words： Materials Science and Chemical Engineering Azobenzene compound      Nature bond orbital (NBO)      Visible absorption maxima     
Received: 19 November 2004     
CLC:  O641  
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LIU Jun-na
CHEN Zhi-rong
YUAN Shen-feng
Cite this article:

LIU Jun-na, CHEN Zhi-rong, YUAN Shen-feng. Study on the prediction of visible absorption maxima of azobenzene compounds. Journal of Zhejiang University-SCIENCE B (Biomedicine & Biotechnology), 2005, 6( 6): 25-.

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http://www.zjujournals.com/xueshu/zjus-b/10.1631/jzus.2005.B0584     OR     http://www.zjujournals.com/xueshu/zjus-b/Y2005/V6/I 6/25

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