Structures, reductive dechlorination, and electron affinities of selected polychlorinated dibenzo-p-dioxins: Density functional theory study

Journal of Physical Chemistry A

Volumn 111, Issue 45, 2007, Pages 11636-11644

  Zhao, Ya Ying ^a,c   Tao, Fu Ming ^b   Zeng, Eddy Y ^a  

^a GUANGZHOU INSTITUTE OF GEOCHEMISTRY   (China)

^b CALIFORNIA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ACCEPTORS; REDUCTIVE DECHLORINATION; TOXIC CONGENERS;

DECHLORINATION; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; REGIOSELECTIVITY; TOXIC MATERIALS;

CHLORINE CONTAINING POLYMERS;

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; CHLORINE; DRUG DERIVATIVE; POLYCHLORODIBENZO 4 DIOXIN; POLYCHLORODIBENZO-4-DIOXIN; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; OXIDATION REDUCTION REACTION;

CHLORINE; ELECTRONS; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; TETRACHLORODIBENZODIOXIN;

EID: 84858477608     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0736037     Document Type: Article

References (44)

1. Choudhary, G.; Keith, L. H.; Rappe, C. Chlorinated Dioxins and Dibenzofurans in the Total Environment; Butterworth Publishers: Boston, 1983.
2. Kaiser, J. Science (Washington, DC, U.S.) 2000, 288, 1941.
3. Brzuzy, L. P.; Hites, R. A. Environ. Sci. Technol. 1996, 30, 1797.
4. Meharg, A. A.; Osborn, D. Nature (London, U.K.) 1995, 375, 353.
5. Rappe, C. Chemosphere 1992, 25, 41.
6. Rappe, C. Chemosphere 1993, 27, 211.
7. Poland, A.; Knutson, J. C. Annu. Rev. Pharmacol. Toxicol. 1982, 22, 517.
8. Safe, S. Crit. Rev. Toxicol. 1990, 21, 51.
9. Mason, G.; Farrell, K.; Keys, B.; Piskorska-Pliszczynska. J.: Safe, L.; Safe. S. Toxicology 1986, 41, 21.
10. Arulmozhiraja, S.: Fujii, T.; Tokiwa, H. J. Phys. Chem. A 2000, 104, 7068.
11. Arulmozhiraja, S.: Fujii, T.; Morita, M. J. Phys. Chem. A 2002, 106, 10590.
12. Arulmozhiraja, S.; Morita, M. J. Phys. Chem. A 2004, 108, 3499.
13. Adriaens, P.; Grbiæ-Galic, D. Chemosphere 1994, 29, 2253.
14. Adriaens, P.; Fu, Q.; Grbiæ-Galic, D. Environ. Sci. Technol. 1995, 29, 2252.
15. Beurskens, J. E. M.; Toussaint, M.; de Wolf. J.; van der Steen. J. M. D.; Slot, P. C.; Commandeur, L. C. M.; Parsons, J. R. Environ. Toxicol. Chem. 1995, 14, 939.
16. Barkovskii, A. L.; Adriaens, P. Appl. Environ. Microbiol. 1996, 62, 4556.
17. Ballerstedt, H.; Kraus, A.; Lechner, U. Environ. Sci. Technol. 1997, 31, 1749.
18. Albrecht, I. D.; Barkovskii, A. L.; Adriaens, P. Environ. Sci. Technol. 1999, 33, 737.
19. Bunge, M.; Adrian, L.; Kraus, A.; Opel, M.; Lorenz, W. G.; Andreesen, J. R.; Görisch, H.; Lechner, U. Nature (London, U.K.) 2003, 421, 357.
20. Wu, Q.; Watts, J. E. M.; Sowers, K. R.; May, H. D. Appl. Environ. Microbiol. 2002, 68, 807.
21. Chang, Y. S.; Laramee, J. A.; Deinzer, M. L. Anal. Chem. 1991, 63, 2715.
22. Berkout, V. D.; Mazurkiewicz, P.; Deinzer, M. L. J. Am. Chem. Soc. 1999, 121, 2561.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
25. Jon Baker, A. S.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; 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.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
27. Boer, F. P.; Remoortere, F. P. v.; North, P. P.; Neuman, M. A. Acta Crystallogr., Sect. B: Struct. Sci. 1972, 28, 1023.
28. Cantrell, J. S.; Webb, N. C.; Mabis, A. J. Acta Crystallogr.. Sect. B: Struct. Sci. 1969, 25, 150.
29. Cantrell, J. S.; Tomlin, D. W.; Beiter, T. A. Chemosphere 1989, 19, 183.
30. Koester, C. J.; Huffman, J. C.; Hites, R. A. Chemosphere 1988, 17, 2419.
31. Neuman, M. A.; North, P. P.; Boer, F. P. Acta Crystallogr., Sect. B: Struct. Sci. 1972, 28, 2313.
32. Boer, F. P.; Neuman, M. A.; Van Remoortere, F. P.; North, P. P.; Rinn, H. W. Adv. Chem. Ser. 1973, 120, 14.
33. Gastilovich, E. A.; Klimenko, V. G.; Korol'kova, N. V.; Nurmukhametov, R. N. Russ. Chem. Rev. 2000, 69, 1037.
34. Rauhut, G.; Pulay, P. J. Am. Chem. Soc. 1995, 117, 4167.
35. Fujii, T.; Tanaka, K.; Tokiwa, H.; Soma, Y. J. Phys. Chem. 1996, 100, 4810.
36. Fraschini, E.; Bonati, L.; Pitea, D. J. Phys. Chem. 1996, 100, 10564.
37. León, L. A.; Notario, R.; Quijano, J.; Sánchez, C. J. Phys. Chem. A 2002, 106, 6618.
38. Gastilovich, E. A.; Klimenko, V. G.; Korol'kova, N. V.; Nurmukhametov, R. N. Russ. Chem. Rev. 2000, 69, 1037.
39. Cordes, A. W.; Fair, C. K. Acta Crystallogr., Sect. B: Struct. Sci. 1974, 30, 1621.
40. Singh, P.; McKinney, J. D. Acta Crystallogr., Sect. B: Struct. Sci. 1978, 34, 2956.
41. Pak, C.; Rienstra-Kiracofe, J. C.; Schaefer. H. F., III. J. Phys. Chem. A 2000, 104, 11232.
42. Brown, S. T.; Rienstra-Kiracofe, J. C.; Schaefer, H. F., III. J. Phys. Chem. A 1999, 103, 4065.
43. Rienstra-Kiracofe, J.C.; Tschumper, G. S.; Schaefer, H. F., III.; Nandi, S.; Ellison, G. B. Chem. Rev. 2002, 102, 231.
44. Mhin, B. J.; Choi, J.; Choi, W. J. Am. Chem. Soc. 2001, 123, 3584.