作者机构：
[吴安富; 唐文清; 王雪新; Zeng R.-Y.; 冯泳兰] Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang, Hunan 421008, China;School of Environment, Guangxi University, Nanning, Guangxi 530004, China;College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China;[李小明] School of Environment, Guangxi University, Nanning, Guangxi 530004, China, College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China
通讯机构：
[Tang, W.-Q.] D;Department of Chemistry and Materials Science, Hengyang Normal University, China
作者机构：
[冯泳兰; 王雪新; Zeng R.-Y.; 伍伟; 唐文清] Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang, Hunan 421008, China;School of Environment, Guangxi University, Nanning, Guangxi 530004, China;College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China;[李小明] School of Environment, Guangxi University, Nanning, Guangxi 530004, China, College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China
通讯机构：
[Zeng, R.-Y.] D;Department of Chemistry and Materials Science, Hengyang Normal University, China
作者机构：
School of Environment, Guangxi University, Nanning, Guangxi 530004, China;[李春莉; 王尹鹏; Zeng R.-Y.] Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang, Hunan 421008, China;College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China;[唐文清] School of Environment, Guangxi University, Nanning, Guangxi 530004, China, Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang, Hunan 421008, China;[李小明] School of Environment, Guangxi University, Nanning, Guangxi 530004, China, College of Environmental Science and Engineering, Hunan University, Changsha, Hunan 410082, China
通讯机构：
[Li, X.-M.] S;School of Environment, , Nanning, Guangxi 530004, China
摘要：
Although widely applied in many industries, anionic surfactants (AS) have been shown to contaminate the natural environment. Therefore, the detection of trace amounts of AS in environmental samples is of great interest. Here, we report a novel fluorescence quenching method for the determination of trace AS, specifically, sodium dodecyl sulfate (SDS), using 1-(5-naphthol-7-sulfonic acid) -3-(4-pheny-lazophenyl)-triazene (NASAPAPT). Under optimum conditions, the degree of fluorescence quenching is linearly proportional to the concentration of SDS from 2.08×10-8 to 8.67×10-7mol L-1 with a detection limit of 8.35×10-9mol L-1. The proposed method exhibits high sensitivity and selectivity, yet it avoids the use of toxic organic solvents and tedious solvent extraction procedures. It has been applied to the determination of trace SDS in both natural water and industrial samples with recoveries between 99.04 and 103.58%. Results indicated that the hydrogen bonds formed between NASAPAPT and SDS played an important role in the detection process and that the π→π* transition was crucial for fluorescence of the NASAPAPT complex.
摘要：
采用B3LYP/6-310*方法,对1-吡啶-3-[4-（苯基偶氮）苯基]-三氮烯（PYPAPT）各异构体进行优化,同时用ab initio HF单激发组态相互作用（CIS）法在6-31G*基组上优化各异构体最低激发单重态几何结构,并探讨了其分子结构与能量的关系,计算结果表明:（1）所有基态异构体基本保持Cs对称性,各原子基本处在同一平面中,而激发态各异构体分子的共轭性不如基态分子,在激发态分子中与偶氮相连的另一苯环与三氮烯及与其相连的苯和吡啶环都不在一个平面;（2）无论在气相中还是在二氯甲烷（DCM,ε=8.93）,乙醇（EtOH,ε=24.55）和乙腈（ACN,ε=36.64）溶剂中,基态时PYPAPT主要以M11存在,激发态时为J11较稳定。运用含时密度泛函理论（TD-DFT）计算了PYPAPT基态和激发态各异构体在溶剂中的吸收与发射光谱,研究了溶剂模型对理论光谱的影响。计算结果表明,PYPAPT各异构体基态和激发态的HOMO和LUMO都是离域π键,随着溶剂极性的增强,HOMO和LUMO轨道能量都逐渐下降。理论电子光谱证实,PYPAPT各异构体的吸收光谱随溶剂极性的增强略微红移,吸收强度也有微弱升高;最大吸收源自于HOMO→LUMO的π→π（?）电子跃迁,最强发射光谱主要来自于具有π→π（?）跃迁特征的局域激发态S3。
通讯机构：
Key Laboratory of Functional Organometallic Materials of Hunan Province College, Department of Chemistry and Material Science, Hengyang Normal University, China
