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- W2370164250 abstract "Based on Becke-3-parameter-Lee-Yang-Parr(B3LYP)/6-311G* of DFT,the geometries of five thiazole heterocyclic azo compounds are optimized,and their visible absorption maxima are calculated with TD-DFT method and ZINDO/S method respectively.The results agree with the observed values.It is shown that for the calculation of visible absorption ZINDO/S method could quickly attain better results by adjusting OWFπ-π value than TD-DFT method.In virtue of method of regression it is found that the linear relationship between OWFπ-π and ZS is excellent.The relationship could not only be explained in terms of quantum theory,but also be used to predict visible absorption maxima of other thiazole heterocyclic compounds in the same series.The study on molecular orbital indicates that their visible absorption maxima correspond to the electron transition from HOMO to LUMO." @default.
- W2370164250 created "2016-06-24" @default.
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- W2370164250 date "2008-01-01" @default.
- W2370164250 modified "2023-09-26" @default.
- W2370164250 title "Study on the Prediction of Visible Absorption Maxima of Thiazole Heterocyclic Azo Compounds" @default.
- W2370164250 hasPublicationYear "2008" @default.
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