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Journal of Zhejiang University SCIENCE B 2005 Vol.6 No.6 P.584-589


Study on the prediction of visible absorption maxima of azobenzene compounds

Author(s):  LIU Jun-na, CHEN Zhi-rong, YUAN Shen-feng

Affiliation(s):  School of Materials Science and Chemical Engineering, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   liujunna@zju.edu.cn

Key Words:  Azobenzene compound, Nature bond orbital (NBO), Visible absorption maxima

LIU Jun-na, CHEN Zhi-rong, YUAN Shen-feng. Study on the prediction of visible absorption maxima of azobenzene compounds[J]. Journal of Zhejiang University Science B, 2005, 6(6): 584-589.

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author="LIU Jun-na, CHEN Zhi-rong, YUAN Shen-feng",
journal="Journal of Zhejiang University Science B",
publisher="Zhejiang University Press & Springer",

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%A LIU Jun-na
%A CHEN Zhi-rong
%A YUAN Shen-feng
%J Journal of Zhejiang University SCIENCE B
%V 6
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%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2005.B0584

T1 - Study on the prediction of visible absorption maxima of azobenzene compounds
A1 - LIU Jun-na
A1 - CHEN Zhi-rong
A1 - YUAN Shen-feng
J0 - Journal of Zhejiang University Science B
VL - 6
IS - 6
SP - 584
EP - 589
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Y1 - 2005
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2005.B0584

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 with the observed values. It was found that for the calculation of visible absorption using ZINDO/S method could rapidly yield better results by adjusting OWFπ-π (the relationship between π-π overlap weighting factor) value than by the TD-DFT method. The method of regression showing the linear relationship between OWFπ-π and BLN-N (nitrogen-nitrogen bond lengths) as OWFπ-π=−8.1537+6.5638BLN-N, can be explained in terms of quantum theory, and also be used for prediction of visible absorption maxima of other azobenzne dyes in the same series. This study on molecules’ orbital geometry indicates that their visible absorption maxima correspond to the electron transition from HOMO (the highest occupied molecular orbital) to LUMO (the lowest unoccupied molecular orbital).

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


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Open peer comments: Debate/Discuss/Question/Opinion


v.veeraiah@andhra university<v\_veeraiah@yahoo.co.in>

2013-07-13 19:57:43

we are interested to know the results since we wish to undertake similar calculations.

K.Muthu@Annamalai University<mchemmuthu@gmail.com>

2012-08-20 01:38:52

This article will be very usefull for my reserach work

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