Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons
ZHANG Shu1,LIU Shan1,SU Yu2,LIAO Xian-wei1*
1. College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China 2. Teaching and Research Group of Chemistry,Northern Sichuan Medical College,Nanchong 637007,China
Abstract：A theoretical study on fluorescence spectra of three common pesticide compounds,iprodione,acetamiprid and carbaryl,is reported in the present paper. Their geometric configurations were optimized by ab initio method at B3LYP/6-31G level. Vibrational analyses were performed,and there was no imaginary frequency in their vibrational spectra. On these bases,their electronic spectra were calculated by CIS method at B3LYP/6-31+G level .The calculated results are basically consistent with the experimental values. In addition,the results also indicate that the intramolecular hydrogen bonding in N-1 compound has formed and the bond length is about 0.234 8 nm.
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