盐/甲醇体系荧光光谱的分析和指认

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. doi: 10.3866/PKU.WHXB20111006 shu

Citation: 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. doi: 10.3866/PKU.WHXB20111006 shu

盐/甲醇体系荧光光谱的分析和指认

吴晓静 ^1, ,
代云 ^1, ,
张楠 ^1, ,
李静 ^2,

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.

关键词:

English

Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System

1.
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
Received Date: 17 June 2011
Available Online: 27 October 2011

Abstract: Fluorescence spectra of CaCl₂, LiCl, and Ca(NO₃)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 CaCl₂ and LiCl are connected to methanol as clusters with od fluorescence properties. A strong increase in fluorescence intensity of CaCl₂ and LiCl solutions was observed upon increasing their concentrations. The interaction between Ca(NO₃)₂ and methanol causes the fluorescence quenching of methanol. The results of the theoretical calculation show that [CaCl(CH₃OH)_n]⁺ and LiCl(CH₃OH)_n clusters strengthen the fluorescence intensity of the salt methanol solution and the oscillator strength of NO₃^- and the methanol clusters is almost zero. This illustrates the fluorescence quenching phenomenon of the NO₃^- anion and methanol.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

盐/甲醇体系荧光光谱的分析和指认

English

Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System

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盐/甲醇体系荧光光谱的分析和指认

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Analysis and Assignment of the Fluorescence Spectra of a Salt/Methanol System

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CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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