Atmospheric oxidation mechanisms of polychlorinated dibenzo-p-dioxins are different from those of benzene and dibenzofuran: A theoretical prediction

Chemosphere

Volumn 82, Issue 5, 2011, Pages 782-785

  Wang, Liming ^a   Tang, Aili ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

2,3,7,8 TCDD; Atmospheric oxidation mechanism; Dibenzo p dioxin; Potential energy surfaces

Indexed keywords

BENZENE; CHEMICAL BONDS; FREE RADICALS; ORGANIC POLLUTANTS; OXIDATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

2 , 3 , 7 , 8-TCDD; ATMOSPHERIC CONDITIONS; ATMOSPHERIC OXIDATION; C-O BOND CLEAVAGE; DIBENZO P DIOXINS; PHENOXY RADICALS; POLYCHLORINATED DIBENZO- P - DIOXINS; REACTION MECHANISM;

DENSITY FUNCTIONAL THEORY;

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; BENZENE DERIVATIVE; DIBENZOFURAN; HYDROXYL RADICAL; POLYCHLORINATED DIBENZODIOXIN; RADICAL;

BENZENE; CARBON; DIBENZOFURAN; ENERGY; HYDROXIDE; OXIDATION; OXYGEN; RADICAL; TCDD; THEORETICAL STUDY;

ARTICLE; ATMOSPHERE; CHEMICAL BOND; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; OXIDATION;

EID: 78650725200     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2010.11.006     Document Type: Article

References (13)

1. Altarawneh M., Kennedy E.M., Dlugogorski B.Z., Mackie J.C. Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions. J. Phys. Chem. A 2008, 112:6960-6967.
2. Baker J.I., Hites R.A. Is combustion the major source of polychlorinated dibenzo-p-dioxins and dibenzofurans to the environment? A mass balance investigation. Environ. Sci. Technol. 2000, 34:2879-2886.
3. Brubaker W.W.J., Hites R.A. Polychlorinated dibenzo-p-dioxins and dibenzofuran: gas-phase hydroxy radical reactions and related atmospheric removal. Environ. Sci. Technol. 1997, 31:1805-1810.
4. Brubaker W.W.J., Hites R.A. OH reaction kinetics of polycyclic aromatic hydrocarbons and polychlorinated dibenzo-p-dioxins and dibenzofuran. J. Phys. Chem. A 1998, 102:915-921.
5. Calvert J.G., Atkinson R., Becker K.H., Kamens R.M., Seinfeld J.H., Wallington T.J., Yarwood G. The Mechanisms of Atmospheric Oxidation of the Aromatic Hydrocarbons 2002, Oxford University Press.
6. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, J.C. et al., 2004. Gaussian 03, Revision B.05. Wallingford, CT.
7. Kowk E.S.C., Atkinson R., Arey J. Rate constants for the gas-phase reactions of the OH radical with dichlorobiphenyls, 1-chlorodibenzo-p-dioxin, 1,2-dimethoxybenzene, and diphenyl ether: Estimation of OH radical reaction rate constants for PCBs, PCDDs, and PCDFs. Environ. Sci. Technol. 1995, 29:1591-1598.
8. Lee J.E., Choi W., Mhin B.J., Balasubramanian K. Theoretical study on the reaction of OH radicals with polychlorinated dibenzo-p-dioxins. J. Phys. Chem. A 2004, 108:607-614.
9. Pilling M.J., Seakins P.W. Reaction Kinetics 1999, Oxford University Press Inc., New York.
10. Platz J., Nielsen O.J., Wallington T.J., Ball J.C., Hurley M.D., Straccia A.M., Schneider W.F., Sehested J. Atmospheric chemistry of the phenoxy radical, C6H5O: UV spectrum and kinetics of its reactions with NO, NO2, and O2. J. Phys. Chem. A 1998, 102:7964-7974.
11. Sinkkonen S., Paasivirta J. Degradation half-life times of PCDDs, PCDFs and PCBs for environmental fate modeling. Chemosphere 2000, 40:943-949.
12. Taylor P.H., Yamada T., Neuforth A. Kinetics of OH radical reactions with dibenzo-p-dioxin and selected chlorinated dibenzo-p-dioxins. Chemosphere 2005, 58:243-252.
13. Valsaraj K.T., Thibodeaux L.J. On the physicochemical aspects of the global fate and long-range atmospheric transport of persistent organic pollutants. J. Phys. Chem. Lett. 2010, 1:1694-1700.