Document Detail

Decomposition of polycyclic aromatic hydrocarbons in atmospheric aqueous droplets through sulfate anion radicals: an experimental and theoretical study.
MedLine Citation:
PMID:  18221771     Owner:  NLM     Status:  MEDLINE    
Polycyclic aromatic hydrocarbons (PAHs) are environmental pollutants that have received considerable attention because of their carcinogenic and mutagenic effects. PAHs can be degraded by sulfate anion radicals in atmospheric aqueous droplets. This study was to investigate the mechanism and degradation products of sulfate anion radical reaction with anthracene (ANT) by experimental and quantum chemical approaches. From these observations of the experiments, the sulfate anion radical is capable of oxidizing ANT rapidly and three intermediates anthraquinone (ATQ), 1-hydroxyanthraquinone (1-hATQ), and 1,4-dihydroxyanthraquinone (1,4-dhATQ) were detected as degradation products by GC-MS. The proposed one-electronic transfer mechanism of sulfate anion radical reaction with ANT was modeled using hybrid density function theory (BHandHLYP) methods. Geometry optimization and vibrational frequency analysis calculation were performed for reactants, transition states, intermediates, and products. The potential energy surfaces of these reactions are explored to establish structures and relative energies of reactants, intermediates, transition states, and products. Computational results suggest that initial electron transfer step is predicted to have activation energy of -3.35 kcal/mol in water, indicating that ANT can be oxidized quickly in atmospheric aqueous droplets. The reaction pathways have been proposed on the basis of these experimental and theoretical findings. The results may provide useful information for a better understanding of the sulfate anion radical-initiated reactions in atmospheric aqueous droplets such as clouds, rains or fogs.
Degao Wang; Yifan Li; Meng Yang; Min Han
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2008-01-24
Journal Detail:
Title:  The Science of the total environment     Volume:  393     ISSN:  0048-9697     ISO Abbreviation:  Sci. Total Environ.     Publication Date:  2008 Apr 
Date Detail:
Created Date:  2008-02-18     Completed Date:  2008-06-10     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0330500     Medline TA:  Sci Total Environ     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  64-71     Citation Subset:  IM    
International Joint Research Center for Persistent Toxic Substances, Dalian Maritime University, Dalian 116026, People's Republic of China.
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MeSH Terms
Air Pollutants / chemistry*,  radiation effects
Anthracenes / chemistry*,  radiation effects
Potassium Compounds / chemistry
Sulfates / chemistry*
Ultraviolet Rays
Reg. No./Substance:
0/Air Pollutants; 0/Anthracenes; 0/Potassium Compounds; 0/Sulfates; 0/sulfate radical; 120-12-7/anthracene; 7727-21-1/potassium persulfate

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