| 氮方酸光学性质的理论研究 |
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| 引用本文： | 蒋雪月,程建军,刘兵,丁爱民,薛照明.氮方酸光学性质的理论研究[J].阜阳师范学院学报(自然科学版),2005,22(3):27-30,34. |
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| 作者姓名： | 蒋雪月 程建军 刘兵 丁爱民 薛照明 |
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| 作者单位： | 1. 安徽大学,化学化工学院,合肥,230039;阜阳师范学院,化学系,安徽,阜阳,236041
2. 安徽大学,化学化工学院,合肥,230039 |
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| 摘 要： | 采用DFT/B3LYP/6-311+G(d,p)、MP2/6-311+G(d,p)和MP2(full)/6-311+G(d,p)优化了氮方酸的几何构型,计算发现DFT/B3LYP/6-311+G(d,p)方法优化的几何构型较为合理.用TDDFT/B3LYP/6-311+G(d,p)和GIAO及SCRF方法对其NMR、IR、UV和FL光谱吸收光谱进行计算,发现溶剂对其光谱有影响,但溶剂介电性能对光谱影响较小.
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| 关 键 词： | 氮方酸 吸收光谱 荧光 理论计算 |
| 文章编号： | 1004-4329（2005）03-0027-04 |
Theoretical Study on Optical Properties of Nitrogen Squaric Acid |
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| JIANG Xue-yue,CHENG Jian-jun,LIU Bing,DING Ai-min,XUE Zhao-ming.Theoretical Study on Optical Properties of Nitrogen Squaric Acid[J].Journal of Fuyang Teachers College:Natural Science,2005,22(3):27-30,34. |
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| Authors: | JIANG Xue-yue CHENG Jian-jun LIU Bing DING Ai-min XUE Zhao-ming |
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| Institution: | 1. Department of Chemistry, Anhui University, Hefei 230039, China ; Department of Chemistry, Fuyang Teachers College, Fuyang, Anhui 236041, China |
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| Abstract: | The structure of nitrogen squaric acid is optimized by the methods of DFT/B3LYP/6-311+G(d,p)、MP2/ 6-311+G(d,p) and MP2(full)/6-311+G(d,p). The results of DFT/B3LYP/6-311+G(d,p) are better than the others and the structure is more suitable. Its NMR、IR、UV and FL photograph are calculated by DFT/B3LYP/6-311+G(d,p), GIAO and SCRF. The photographs are not sensitive to the polarity of solvents. |
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| Keywords: | nitrogen squaric acid~ absorption spectra~ fluorescence~ theoretical calculate |
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