Electron affinity for the most toxic 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD): A density functional theory study

Journal of Physical Chemistry A

Volumn 104, Issue 30, 2000, Pages 7068-7072

  Arulmozhiraja, Sundaram ^a   Fujii, Toshihiro ^a   Tokiwa, Hiroaki ^b  

^a NATIONAL INSTITUTE FOR ENVIRONMENTAL STUDIES   (Japan)

^b RIKKYO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CELLS; ELECTRON ENERGY LEVELS; MASS SPECTROMETRY; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY (DFT); ELECTRON AFFINITY (EA); TETRACHLORODIBENZO DIOXIN;

CHLORINE COMPOUNDS;

EID: 0034245684     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994237x     Document Type: Article

References (38)

1. Miller, G.; Sontum, S.; Glosby, D. G. Bull. Environ. Contain. Toxicol. 1977, 18, 611.
2. Cheney, B. V.; Timothy, T. Int. J. Quantum Chem. 1979, 16, 87.
3. Poland, A.; Palen, D.; Glover, E. Nature 1982, 300, 271.
4. Spink, D. C.; Lincoln, D. W., II; Dickerman, H. W.; Gierthy, J. F. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 6917.
5. Poland, A.; Kuntsun, J. C. Annu. Rev. Pharmacol. Toxicol. 1982, 22, 517.
6. Borisov, Yu. A.; Vorobieva, N. P. Russ. Chem. Bull. 1994, 43, 1792.
7. Laramee, J. A.; Chang, Y.-S.; Arbogast, B. C.; Deizer, M. L. Biomed., Environ. Mass Spectrosc. 1988, 17, 63.
8. Koester, C. J.; Hites, R. A. Chemosphere 1988, 17, 2355.
9. Fujii, T.; Tanaka, K.; Tokiwa, H.; Soma, Y. J. Phys. Chem. 1996, 100, 4810.
10. Pak, C.; Xie, Y.; Van Huis, T. J.; Schaefer, H. F., III. J. Am. Chem. Soc. 1998, 120, 11115 (and references therein).
11. Proft, F. de.; Geerlings, P. J. Chem. Phys. 1997, 106, 3270.
12. Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083.
13. Korchowiec, J.; Uchimaru, T. J. Phys. Chem. 1998, 102, 2439.
14. Proft, F. de.; Martin, J. M. L.; Geerlings, P. Chem. Phys. Lett. 1996, 256, 400.
15. Arulmozhiraja, S.; Kolandaivel, P.; Ohashi, O.J. Phys. Chem. 1999, 103, 3973.
16. Arulmozhiraja, S.; Fujii, T.; Tokiwa, H. J. Phys. Chem. 1999, 103, 4085.
17. Arulmozhiraja, S.; Fujii, T.; Tokiwa, H. Chem. Phys. 1999, 250, 237.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision A.I; Gaussian, Inc.: Pittsburgh, PA, 1995.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
20. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
21. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
23. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 98, 5622;
24. Curtiss, L. A.; Jones, C.; Tuckers, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537.
25. Wonn, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
26. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
27. Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
28. Laramee, J. A.; Kocher, C. A.; Deinzer, M. L. Anal. Chem. 1992, 64, 2316.
29. Iida, Y.; Daishima, S. Nikkashi (Japanese) 1989, 9, 1487.
30. Berkout, V. D.; Mazurkiewicz, P.; Deinzer, M. L. J. Am. Chem. Soc. 1999, 121, 2561.
31. Morgen, N. H.; Riveros, J. M. J. Phys. Chem. 1998, 102, 10399.
32. Rosch, N.; Trickey, S. B. J. Chem. Phys. 1997, 106, 8940.
33. Oliveira, G. de.; Martin, J. M. L.; Proft, F. de.; Geerlings, P. Phys. Rev. A 1999, 60, 1034.
34. Galbraith, J. M.; Schaefer, H. F., III. J. Chem. Phys. 1996, 105, 862.
35. Zhan, C.-G.; Iwata, S. J. Chem. Phys. 1996, 104, 9058.
36. Boer, F. P.; Neuman, M. A.; Van Remoortere, F. P.; North, F. P.; Rinn, H. W. Adv. Chem. Ser. 1973, 120, 1.
37. Murray, J. S.; Zilles, B. A.; Jayasuriya, K.; Politzer, P. J. Am. Chem. Soc. 1986, 108, 915.
38. Murray, J. S.; Politzer, P. Theor. Chim. Acta 1987, 72, 507.