典型有机分子水溶液的荧光光谱与氢键作用机理研究
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摘要
本文利用荧光光谱技术、时间相关单光子计数技术和荧光偏振技术,对三聚氰胺、乙酸、异丙醇三种典型有机分子水溶液的微观结构及氢键作用机制进行了研究,并结合量子化学计算、分析其荧光动力学过程,得到了缔合分子的空间结构特征。
首先研究了三聚氰胺水溶液的稳态和瞬态荧光光谱特征。结果表明,三聚氰胺水溶液有两种荧光发射结构,进而解释了三聚氰胺水溶液的荧光发射机理和浓度猝灭机制；以及参与发射的组分相对浓度与荧光寿命之间的内在联系；并得到了主荧光峰和相对荧光强度的变化规律。
其次研究了乙酸—水溶液的稳态、瞬态荧光光谱和荧光组分信息,得到了溶液中存在的三种分子缔合结构随体积比变化的定性关系；测试了溶液的总吸收度和荧光光子的发射效率；测定了乙酸分子与水分子通过氢键桥连成分子缔合结构的结合常数和结构特征。
然后利用荧光光谱技术研究了异丙醇分子和水分子结合的团簇结构。采用导数分析和高斯分解其荧光光谱,发现在溶液中两种分子以不同方式结合形成7种发射荧光的团簇分子,并给出了相应于各团簇组分的相对谱线参数；获得了荧光相对组分含量、参与发射浓度和相对发射强度的变化信息；揭示了异丙醇—水溶液中分子取向的各向异性特征,以及溶液中的激基缔合物具有平行平面式空间结构。
最后针对以上三种典型分子与水分子结合的结构特征和能级跃迁问题,利用密度函数理论,反演了(Melamine)m-(Water)n (m=1～2, n=1～3)、(Acetic acid)m-(Water)n (m=1～2,n=1-3)和Isopropanol-(Water)n (n=1～6)的不同类型氢键作用低能结构。通过对氢键键长、平均键角、二面角、HOMO和LUMO之间的能级差进行分析研究,给出了不同物理模型的空间结构信息,进而阐明了基态能级的电子能量转移机制。
本文的研究结果有助于推进三种典型有机分子水环境中氢键影响机制的相关研究,可为进一步理解此类有机分子水溶液的物理、化学等性质,以及相关的理论计算和应用研究,特别是乳制品中快速、灵敏地检测三聚氰胺相对含量提供参考。
Based on the techniques of fluorescence spectroscopy, time-correlated single photon counting(TCSPC) and fluorescence polarization, the microstructure and the mechanism of the hydrogen bond of three typical organic molecules (melamine, acetic acid and isopropanol) in aqueous solution are studied. Through the quantum chemistry calculation and fluorescence dynamics process analysis, the spatial structure characteristics of association molecules are obtained.
First, the steady fluorescence spectroscopy and time-resolved characteristics of melamine molecule in aqueous solution are studied experimentally. The results show that there are two fluorescence structures in melamine-water solution. The mechanism of fluorescence emission and concentration quenching, the internal relation of relative components concentration and fluorescence lifetime are elucidated. The variations of principal fluorescence peak and relative fluorescence intensity are obtained.
Then, the steady and transient fluorescence spectrum and component information of acetic acid-water solution are studied. Three variations of molecular association are obtained in acetic acid-water solution with various volume ratios. The total absorbance and fluorescence emission efficiency of acetic acid-water solution are tested. The association constant and structural characteristics of acetic acid molecules and water molecules through hydrogen bond bridge are determined.
Next, the cluster structure characteristics of isopropanol molecule and water molecule association are studied on basis of fluorescence spectroscopy technology. By using derivative analysis and Gaussian decomposition methods for the fluorescence spectra, it indicates that there are7types of luminescent cluster molecules by the action of hydrogen bonds, formed by isopropanol and water molecules in different ways, exist in the solution. The relative spectroscopic line parameters of each cluster are obtained. The variation of relative component content, emission participation concentration and relative fluorescence intensity of each cluster are illustrated. The molecular orientation with characteristic of anisotropy and the excimers with parallel planar structures in isopropanol aqueous solution are revealed.
Finally, aiming at the structural characteristics and energy level transition of the three typical organic molecules and water molecule association, the molecular dynamics simulation is carried out by using density functional theory (DFT). The low energy structure acted by different hydrogen bonds of (Melamine)m-(Water)n (m=1-2, n=1-3),(Acetic acid)m-(Water)n (m=1～2, n=1～3) and Isopropanol-(Water)n (n=1～6) are inversed. By studying hydrogen bond length, average bond angle, dihedral angle, energy difference of HOMO and LUMO, the spatial structure information of different physical models are obtained. The electronic energy transfer mechanism of ground-state energy levels is clarified.
The research contributes to the study of the hydrogen bond influence mechanism and physicochemical properties of three typical orgnic molecules in aqueous solution. The results can provide reference for the theoretical calculations and application of organic molecules in aqueous solution, especially for the rapid and sensitive detection of melamine relative content in dairy products.
首先研究了三聚氰胺水溶液的稳态和瞬态荧光光谱特征。结果表明,三聚氰胺水溶液有两种荧光发射结构,进而解释了三聚氰胺水溶液的荧光发射机理和浓度猝灭机制；以及参与发射的组分相对浓度与荧光寿命之间的内在联系；并得到了主荧光峰和相对荧光强度的变化规律。
其次研究了乙酸—水溶液的稳态、瞬态荧光光谱和荧光组分信息,得到了溶液中存在的三种分子缔合结构随体积比变化的定性关系；测试了溶液的总吸收度和荧光光子的发射效率；测定了乙酸分子与水分子通过氢键桥连成分子缔合结构的结合常数和结构特征。
然后利用荧光光谱技术研究了异丙醇分子和水分子结合的团簇结构。采用导数分析和高斯分解其荧光光谱,发现在溶液中两种分子以不同方式结合形成7种发射荧光的团簇分子,并给出了相应于各团簇组分的相对谱线参数；获得了荧光相对组分含量、参与发射浓度和相对发射强度的变化信息；揭示了异丙醇—水溶液中分子取向的各向异性特征,以及溶液中的激基缔合物具有平行平面式空间结构。
最后针对以上三种典型分子与水分子结合的结构特征和能级跃迁问题,利用密度函数理论,反演了(Melamine)m-(Water)n (m=1～2, n=1～3)、(Acetic acid)m-(Water)n (m=1～2,n=1-3)和Isopropanol-(Water)n (n=1～6)的不同类型氢键作用低能结构。通过对氢键键长、平均键角、二面角、HOMO和LUMO之间的能级差进行分析研究,给出了不同物理模型的空间结构信息,进而阐明了基态能级的电子能量转移机制。
本文的研究结果有助于推进三种典型有机分子水环境中氢键影响机制的相关研究,可为进一步理解此类有机分子水溶液的物理、化学等性质,以及相关的理论计算和应用研究,特别是乳制品中快速、灵敏地检测三聚氰胺相对含量提供参考。
Based on the techniques of fluorescence spectroscopy, time-correlated single photon counting(TCSPC) and fluorescence polarization, the microstructure and the mechanism of the hydrogen bond of three typical organic molecules (melamine, acetic acid and isopropanol) in aqueous solution are studied. Through the quantum chemistry calculation and fluorescence dynamics process analysis, the spatial structure characteristics of association molecules are obtained.
First, the steady fluorescence spectroscopy and time-resolved characteristics of melamine molecule in aqueous solution are studied experimentally. The results show that there are two fluorescence structures in melamine-water solution. The mechanism of fluorescence emission and concentration quenching, the internal relation of relative components concentration and fluorescence lifetime are elucidated. The variations of principal fluorescence peak and relative fluorescence intensity are obtained.
Then, the steady and transient fluorescence spectrum and component information of acetic acid-water solution are studied. Three variations of molecular association are obtained in acetic acid-water solution with various volume ratios. The total absorbance and fluorescence emission efficiency of acetic acid-water solution are tested. The association constant and structural characteristics of acetic acid molecules and water molecules through hydrogen bond bridge are determined.
Next, the cluster structure characteristics of isopropanol molecule and water molecule association are studied on basis of fluorescence spectroscopy technology. By using derivative analysis and Gaussian decomposition methods for the fluorescence spectra, it indicates that there are7types of luminescent cluster molecules by the action of hydrogen bonds, formed by isopropanol and water molecules in different ways, exist in the solution. The relative spectroscopic line parameters of each cluster are obtained. The variation of relative component content, emission participation concentration and relative fluorescence intensity of each cluster are illustrated. The molecular orientation with characteristic of anisotropy and the excimers with parallel planar structures in isopropanol aqueous solution are revealed.
Finally, aiming at the structural characteristics and energy level transition of the three typical organic molecules and water molecule association, the molecular dynamics simulation is carried out by using density functional theory (DFT). The low energy structure acted by different hydrogen bonds of (Melamine)m-(Water)n (m=1-2, n=1-3),(Acetic acid)m-(Water)n (m=1～2, n=1～3) and Isopropanol-(Water)n (n=1～6) are inversed. By studying hydrogen bond length, average bond angle, dihedral angle, energy difference of HOMO and LUMO, the spatial structure information of different physical models are obtained. The electronic energy transfer mechanism of ground-state energy levels is clarified.
The research contributes to the study of the hydrogen bond influence mechanism and physicochemical properties of three typical orgnic molecules in aqueous solution. The results can provide reference for the theoretical calculations and application of organic molecules in aqueous solution, especially for the rapid and sensitive detection of melamine relative content in dairy products.
引文
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