食品色素日落黄与诱惑红荧光特性的研究

发布时间：2018-05-14 12:24

本文选题：日落黄 + 诱惑红　；参考：《光谱学与光谱分析》2017年04期

【摘要】：应用英国Edinburgh FLS920P型稳态和时间分辨荧光光谱仪,对日落黄与诱惑红溶液进行荧光光谱的实验测量,得到日落黄荧光峰在420nm,诱惑红荧光峰在432nm。进一步,应用Gaussian 09W软件构建日落黄分子与诱惑红分子的基态和激发态的几何构型,基于密度泛函理论和含时密度泛函理论,完成对两种分子基态和激发态的优化和计算。优化过程中,采用MPWK泛函和6-31g(d)基组;计算过程中,采用B3LYP泛函和6-311g(d,p)基组。考虑到溶剂效应对计算结果的影响,因此在计算过程中引入了极化连续介质模型,最后计算得到日落黄的荧光峰在435nm,与实验所得有3.57%的相对误差;计算得到诱惑红荧光峰在443nm,与实验所得有2.55%的相对误差,两种分子荧光峰的相对误差都在允许范围之内,说明计算合理。在分析光谱特性时,发现两种分子荧光峰的产生与分子内电荷转移有关。
[Abstract]:The fluorescence spectra of sunset yellow and seductive red solution were measured by Edinburgh FLS920P steady-state and time-resolved fluorescence spectrometer in England. The fluorescence peaks of sunset yellow and seductive red were 420nm and 432nmrespectively. Furthermore, the geometries of ground state and excited state of sunset yellow molecule and seductive red molecule were constructed by using Gaussian 09W software. Based on density functional theory and time-dependent density functional theory, the ground state and excited state of the two molecules were optimized and calculated. In the process of optimization, the MPWK functional and 6-31g / d) basis group are used, and the B3LYP functional and 6-311g / d / d) basis group are used in the calculation. Considering the influence of solvent effect on the calculation results, the polarimetric continuum model is introduced, and the fluorescence peak of sunset yellow is calculated at 435 nm, with a relative error of 3.57% compared with the experimental results. The calculated results show that the fluorescence peak of seductive red is 443 nm, which is 2.55% relative error compared with the experimental results. The relative error of the two molecular fluorescence peaks is within the allowable range, which shows that the calculation is reasonable. It is found that the generation of two molecular fluorescence peaks is related to intramolecular charge transfer.
【作者单位】：江南大学理学院;江苏省轻工光电工程技术研究中心;江南大学物联网工程学院;四川大学原子核科学技术研究所辐射物理及技术教育部重点实验室;
【基金】：国家自然科学基金项目(61378037,61178032) 中央高校基本科研业务费专项资金项目(JUSRP51628B)资助
【分类号】：O433;TS202.3

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