Quantum Chemistry Study on Fluorescence Spectra of Six Coumarin Dyes
ZHANG Shu1, XIE Yong-hong2, TAN Ying-xiong1, CHEN Guo-li1，LIAO Xian-wei1
1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China 2. College of Chemistry and Life Science, Neijiang Normal University, Neijiang 641000, China
Abstract：A theoretical study on fluorescence spectra of six coumarin dyes is given in the present paper. Their geometric configurations were optimized by semi-empirical method AM1. For all optimal configurations, there is no imaginary frequency in vibrational analysis. On this basis, the electronic spectra were calculated by CIS method. All the calculated results are basically consistent with experimental values.
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