Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions

Journal of Physical Chemistry A

Volumn 112, Issue 30, 2008, Pages 6960-6967

  Altarawneh, Mohammednoor ^a   Kennedy, Eric M ^a   Dlugogorski, Bogdan Z ^a   Mackie, John C ^a,b  

^a UNIVERSITY OF NEWCASTLE   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERICS; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; REACTION RATES; SULFATE MINERALS;

ATMOSPHERIC CONDITIONS; ATMOSPHERIC DEGRADATION; ATMOSPHERIC LIFETIMES; B3LYP METHOD; BRANCHING RATIO; COMPUTATIONAL STUDIES; DIBENZOFURAN; DIFFERENT MODES; REACTION RATE CONSTANTS;

FLUORESCENCE;

EID: 49449093299     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp800093j     Document Type: Article

References (44)

1. Lin, L.-F. L. Wen-Jhy; Chang-Chien, Guo-Ping. J. Air Waste Manage. Assoc. 2006, 6, 1707.
2. Baker, J. I.; Hites, R. A. Environ. Sci. Technol. 2000, 34, 2879.
3. Fox, J. L. Science 1983, 221, 1161.
4. Li, Q.; Qing; Loganath, A.; Chong, Y.; SengTan, J. O.; Jeffrey, P. J. Toxicol. Environ. Health, Part A 2006, 69, 1987.
5. Lohmann, R.; Ockenden, W. A.; Shears, J.; Jones, K. C. Environ. Sci. Technol. 2001, 35, 4046.
6. Panshin, S. Y.; Hites, R. A. Environ. Sci. Technol. 1994, 28, 2008.
7. Tysklind, M.; Faengmark, I.; Marklund, S.; Lindskog, A.; Thaning, L.; Rappe, C. Environ. Sci. Technol. 1993, 27, 2190.
8. Broman, D.; Naef, C.; Zebuehr, Y. Environ. Sei. Technol. 1991, 25, 1841.
9. Rordorf, B. F. Chemosphere 1989, 18, 783.
10. Bidleman, T. F. Environ. Sci. Technol. 1988, 22, 361.
11. Manchester-Neesvig, J. B.; Andren, A. W. Environ. Sci. Technol. 1989, 23, 1138.
12. Ballschmiter, K.; Wittlinger, R. Environ. Sci. Technol. 1991, 25, 1103.
13. Kwok, E. S. C.; Arey, J.; Atkinson, R. Environ. Sci. Technol. 1994, 28, 528.
14. Addink, R.; Olie, K. Environ. Sci. Technol. 1995, 29, 1425.
15. Atkinson, R. Atmospheric Chemistry of PCBs, PCDDs and PCDFs. In Issues in Environmental Science and Technology; Hester, R. E., Harrison, R. M., Eds.; 1996; Vol. 6, p 53.
16. Brubaker, W. W.; Hites, R. A. Environ. Sci. Technol. 1997, 31, 1805.
17. Brubaker, W. W.; Hites, R. A. J. Phys. Chem. A 1998, 102, 915.
18. Atkinson, R. J. Phys. Chem. Ref. Data, Monogr. 1989, 7, 1.
19. Lay, T. H.; Bozzelli, J. W.; Seinfeld, J. H. J. Phys. Chem. 1996, 100, 6543.
20. Ghigo, G.; Tonachini, G. J. Am. Chem. Soc. 1998, 120, 6753.
21. Uc, V. H.; Garcia-Cruz, I.; Hernandez-Laguna, A.; Vivier-Bunge, A. J. Phys. Chem. A 2000, 104, 7847.
22. García-Cruz, I.; Miguel Castro, M.; Vivier-Bunge, A. J. Comput. Chem. 2000, 21, 716.
23. Fan, J.; Zhang, R. J. Phys. Chem. A 2006, 110, 7728.
24. Andino, J. M.; Smith, J. N.; Flagan, R. C.; Goddard, W. A.; Seinfeld, J. H. J. Phys. Chem. 1996, 100, 10967.
25. Lee, J. E.; Choi, W.; Mhin, B. J.; Balasubramanian, K. J. Phys. Chem. A 2004, 108, 607.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, R. E.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V. C.M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J. O. J.V.; Baboul, A. G.; 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.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C. M.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 2001.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785.
29. Montgomery, J. J. A.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1994, 101, 5900.
30. Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C. J. Phys. Chem. A 2006, 110, 13560.
31. McQuarrie, D. A. Statistical Mechanics; Harper Collins: New York, 1976.
32. Eckart, C. Phys. Rev. 1930, 35, 1303.
33. Duncan, W. T.; Bell, R. L.; Truong, T. N. J. Comput. Chem. 1998, 19, 1039.
34. Tokmakov, I. V.; Lin, M. C. J. Phys. Chem. A 2002, 106, 11309.
35. Chen, C.-C.; Bozzelli, J. W.; Farrell, J. T. J. Phys. Chem. A 2004, 108, 4632.
36. Taylor, P. H.; Yamada, T.; Neuforth, A. Chemosphere 2005, 58, 243.
37. Knispel, R.; Koch, R.; Siese, M.; Zetzsch, C. Ber. Bunsen-Ges. 1990, 94, 1375.
38. Berho, F.; Rayez, M.; Lesclaux, R. J. Phys. Chem. A 1999, 103, 5501.
39. Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. Neutral Thermochemical Data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 2005; http://webbook. nist-.gov.
40. Bohn, B. J. Phys. Chem. A 2001, 105, 6092.
41. Volkamer, R.; Klotz, B.; Barnes, I.; Imamura, T.; Wirtz, K.; Washida, N.; Becker, K. H.; Piatt, U. Phys. Chem. Chem. Phys. 2002, 4, 1598.
42. Atkinson, R.; Aschmann, S. M.; Arey, J.; Carter, W. P. L. Int. J. Chem. Kinet. 1989, 21, 801.
43. Bjergbakke, E.; Sillesen, A.; Pagsberg, P. J. Phys. Chem. 1996, 100, 5729.
44. Klotz, B.; Barns, I.; Becker, K. H.; Golding, B. T. J. Chem. Soc., Faraday Trans. 1997, 93, 1507.