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《Journal of Huaiyin Teachers College(Natural Science Edition)》 2014-01
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Synthesis Characterization and Quantum Chemical Studies on Two Isoquinolin-7-Ones

GU Jing-he;WANG Cheng;CHENG Yu;XU Yuci;SONG Jie;ZHAO Pu-su;School of Chemistry & Chemical Engineering,Huaiyin Normal University;  
7H-benzimidazo[2,1,-a]benz[de] isoquinolin-7-one( 1) and 4-bromo-7H-benzimidazo[2,1,-a]benz[de]isoquinolin-7-one( 2) have been synthesized and characterized by elemental analysis,IR, 1HNMR,UV-Vis and fluorescence spectra. For the two compounds,density functional theory( DFT) calculations of the structures and natural population atomic charge analysis have been performed at B3LYP /6-311G**level of theory. By using TD-DFT method,electron spectra of 1 and 2 have been predicted,which are in agreement with the experimental ones. Comparative studies on 1 and 2 indicate that introducing an electron-withdrawing group of Br in 4-position of naphthalene ring will change the peak intensity and peak locations both in electron spectra and fluorescence spectra.
【Fund】: 江苏省低维材料重点实验室开放项目(JSKC12106);; 江苏省高校大学生实践创新训练计划项目(2012JSSPITP2505)
【CateGory Index】: TQ253.23;TQ422
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1 QI Qi;HA Yongquan;SUN Yueming;School of Chemistry and Chemical Engineering,Southeast University;;Development on the Study of 1,8-Naphthalimide Derivatives[J];Materials Review;2013-19
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4 WANG Xue-ye;WANG Qin;JIANG Jia-li;LI Mi;Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry,Xiangtan University;;Stilbene-4 Crown Ether Complexes of Li~+ as Promising Fluorescent Molecular Devices:TD-DFT Investigation in Gas Phase[J];Natural Science Journal of Xiangtan University;2013-04
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