| 盐/甲醇体系荧光光谱的分析和指认 |
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| 引用本文： | 吴晓静,代云,张楠,李静.盐/甲醇体系荧光光谱的分析和指认[J].物理化学学报,2011,27(11):2535-2540. |
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| 作者姓名： | 吴晓静 代云 张楠 李静 |
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| 作者单位： | 1. School of Chemical Engineering, Hefei University of Technology, Hefei 230009, P. R. China;
2. Institute for Geoanalysis of Anhui Province, Hefei 230001, P. R. China |
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| 摘 要： | 研究了CaCl2、LiCl和Ca(NO3)2在甲醇溶液中的荧光光谱,并对溶液中可能的团簇构型采用密度泛函理论和含时(TD)密度泛函理论中的B3LYP方法进行结构优化和激发能计算.实验结果表明CaCl2和LiCl与甲醇形成了具有荧光性质的簇合物,且随着CaCl2和LiCl浓度的增加溶液的荧光强度整体呈增强趋势,而Ca(NO3)2与甲醇相互作用使甲醇发生荧光猝灭.理论计算得到盐/甲醇溶液中可能存在多种簇合物,但能使甲醇溶液荧光增强的团簇构型主要为CaCl(CH3OH)n]+和LiCl(CH3OH)n,而NO3-与甲醇通过氢键作用形成簇合物的振荡强度几乎为零,解释了NO3-使甲醇发生荧光猝灭的现象.
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| 关 键 词： | 密度泛函理论 盐/甲醇团簇 荧光猝灭 激发波长 |
| 收稿时间： | 2011-06-17 |
| 修稿时间： | 2011-08-16 |
Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System |
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| WU Xiao-Jing,DAI Yun,ZHANG Nan,LI Jing.Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System[J].Acta Physico-Chimica Sinica,2011,27(11):2535-2540. |
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| Authors: | WU Xiao-Jing DAI Yun ZHANG Nan LI Jing |
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| Institution: | 1. School of Chemical Engineering, Hefei University of Technology, Hefei 230009, P. R. China;
2. Institute for Geoanalysis of Anhui Province, Hefei 230001, P. R. China |
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| Abstract: | Fluorescence spectra of CaCI_2,LiCI,and Ca(NO_3)_2 in methanol were investigated and the structures and excitation energy of possible clusters were optimized by density functional theory(DFT) and time-dependent(TD) DFT theory with B3LYP method.Experimental results indicate that CaCI_2 and LiCI are connected to methanol as clusters with good fluorescence properties.A strong increase in fluorescence intensity of CaCI_2 and LiCI solutions was observed upon increasing their concentrations.The interaction betwee... |
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| Keywords: | Density functional theory Salt/methanol cluster Fluorescence quenching Excitation wavelength |
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