Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water:Experimental and DFT study

查看全文 作　　者：Muhammad Farooq Saleem [1,2,3]Khan;Jing [1,2]Wu;Cheng [1]Cheng;Mona [1]Akbar;Bo [1]Liu;Chuanyang [1,2]Liu;Jian [1]Shen;Yu [3]Xin

机构地区：[1]State Key Joint Laboratory of Environment Simulation and Pollution Control,School of Environment,Tsinghua University,Beijing 100084,China;[2]Research Institute for Environmental Innovation(Suzhou),Tsinghua University,Suzhou 215000,China;[3]School of Physical Science and Technology&Jiangsu Key Laboratory of Thin Films,Soochow University,Suzhou 215006,China

出　　处：《Frontiers of Environmental Science & Engineering》索引2020年第14卷第3期,共16页

基　　金：We are grateful for the financial support provided by the National Major Scientific Instrument Equipment Development Project(No.2017YFF0408500). 摘　　要：Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health.The fluorescence excitation-emission matrix(EEMs)spectrophotometry is a useftil method to identify organic pollutants in water.This study provides a detailed insight into the fluorescence properties of the 14 selected toxic single-ring aromatic compounds by experimental and theoretical analysis.The theoretical analysis were done with Time-Dependent Density Functional Theory(TD-DFT)and B3LYP/6-31G(d,p)basis set,whereas,Polarizable Continuum Model(PCM)was used to consider water as solvent.The selected compounds displayed their own specific excitation-emission(Ex/Em)wavelengths region,at Ex<280 nm and Em<340 nm,respectively.Whereas the theoretical Ex/Em was observed as.Ex at 240 nm-260 nm and Em at 255 nm-300 nm.Aniline as a strong aromatic base has longer Em(340 nm)than alkyl,carbonyl,and halogens substituted benzenes.The lone pair of electrons at amide substituent serves as a 7r-electron contributor into the aromatic ring,hence increasing the stability and transition energy,which results in longer emission and low quantum yield for the aniline.The fluorescence of halogenated benzenes illustrates an increase in the HOMO-LUMO energy gap and a decrease in quantum yield associated with atomic size(F>Cl>Br>I).In this study the theoretical results are in line with experimental ones.The understanding of fluorescence and photophysical properties are of great importance in the identification of these compounds in the water. 关键词：FLUORESCENCE Photophysical properties Effect of the substituent Toxic aromatic compounds

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Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water:Experimental and DFT study

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