Theoretical study on the reaction of OH radicals with polychlorinated dibenzo-p-dioxins

Journal of Physical Chemistry A

Volumn 108, Issue 4, 2004, Pages 607-614

  Lee, Jung Eun ^a   Choi, Wonyong ^a   Mhin, Byung Jin ^b   Balasubramanian, Krishnan ^c,d  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b PaiChai University   (South Korea)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; BENZENE; DECOMPOSITION; ELECTRON ENERGY LEVELS; HYDROGEN; ISOMERS; OXYGEN; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SUBSTITUTION REACTIONS; THERMODYNAMIC STABILITY;

ADDUCTS; HYDROXYL RADICALS; POLYCHLORINATED DIBENZO P DIOXINS; SYMMETRIC CONGENERS; TRANSITION STATES;

CHLORINE COMPOUNDS;

EID: 0442311073     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036084q     Document Type: Article

References (36)

1. Chlorinated Dioxins and Dibenzofurans in the Total Environment; Choudhary, G., Keith, L. H., Rappe, C., Ed.; Butterworth Publishers: Boston, 1983.
2. Dioxin and Health; Schecter, A., Ed.; Plenum Press: New York, 1994.
3. Olie, K.; Vermeulen, P. L.; Hutzinger, O. Chemosphere 1977, 6, 455.
4. Bacher, R.; Swerev, M.; Ballschmiter, B. Environ. Sci. Technol. 1992, 26, 1649.
5. Addink, R.; Govers, H. A. J.; Olie, K. Environ. Sci. Technol. 1998, 32, 1888.
6. Yasuhara, A.; Katami, T.; Okuda, T.; Ohno, N.; Shibamoto, T. Environ. Sci. Technol. 2001, 35, 1373.
7. Lynam, M. M.; Kuty, M.; Damborsky, J.; Koca, J.; Adriaens, P. Environ. Toxicol. Chem. 1998, 17, 988.
8. Lynam, M. M.; Kuty, M.; Damborky, J.; Koca, J.; Adriaens, P. Environ. Sci. Technol. 1998, 17, 988.
9. Baker, J. I.; Hite, R. A. Environ. Sci. Technol. 2000, 34, 2879.
10. Safe, S. Crit. Rev. Toxicol. 1990, 21, 51.
11. Mason, G.; Farrell, K.; Keys, B.; Piskorska-Pliszczynska, J.; Safe, L.; Safe, S. Toxicology 1986, 41, 21.
12. Mhin, B. J.; Lee, J. E.; Choi, W. J. Am. Chem. Soc. 2002, 124, 144.
13. Mhin, B. J.; Choi, J.; Choi, W. J. Am. Chem. Soc. 2001, 123, 3584.
14. Choi, W.; Hong, S. J.; Chang, Y.-S.; Cho, Y. Environ. Sci. Technol. 2000, 34, 4810.
15. Lee, J. E.; Choi, W.; Mhin, B. J. J. Phys. Chem. A 2003, 107, 2693.
16. Atkinson, R. In Issues in Environmental Science and Technology; Hester, R. E., Harrison, R. M., Eds.; The Royal Society of Chemistry: Cambridge, UK, 1996; Vol. 6, p. 53.
17. Kwok, E. S. C.; Atkinson, R. Atmos. Environ. 1995, 29, 1685.
18. Brubaker, W. W.; Hites, R. A. Environ. Sci. Technol. 1997, 31, 1805.
19. Kwok, E. S. C.; Arey, J.; Atkinson, R. Environ. Sci. Technol. 1994, 28, 528.
20. Brubaker, W. W.; Hites, R. A. J. Phys. Chem. A 1998, 102, 915.
21. Atkinson, R. Atmos. Environ. 1990, 24A, 1.
22. Atkinson, R. Chem. Rev. 1986, 86, 69.
23. Seinfeld, J. H. Atmospheric Chemistry and Physics of Air Pollution; John Wiley & Sons: New York, 1986.
24. Addink, R.; Olie, K. Environ. Sci. Technol. 1995, 29, 1425.
25. Ritter, E. R.; Bozzelli, J. W. Combust. Sci. Technol. 1994, 101, 153.
26. Guan, B.; Wan, P. J. Photochem. Photobiol., A 1994, 80, 199.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
28. Lee, J. E.; Choi, W.; Mhin, B. J. Bull. Korean Chem. Soc. 2003, 24, 792.
29. CRC Handbook of Chemistry and Physics, 77th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1996; pp 7-71.
30. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
31. Kim, K. S.; Mhin, B. J.; Choi, U.-S.; Lee, K. J. Chem. Phys. 1992, 97, 6649.
32. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
33. Choo, J.; Laane, J.; Majors, R.; Villarreal, J. R. J. Am. Chem. Soc. 1993, 115, 8396.
34. Chen, C.-C.; Lay, T. H.; Bozzelli, J. W. J. Phys. Chem. A 2003, 107, 6451.
35. Gastilovich, E. A.; Klimenko, V. G.; Korolkova, N. V.; Nurmukhametov, R. N. Chem. Phys. 2002, 282, 265.
36. Calculated Molecular Properties of Polycyclic Aromatic Hydrocarbons; Hites, R. A., Simonsick, W. J., Eds.; Elsevier: New York, 1987.