2,3,7,8-Tetrachloro dibenzo-p-dioxin can be successfully decomposed over 2:1 dioctahedral smectite - A reactivity index study

Journal of Molecular Graphics and Modelling

Volumn 22, Issue 1, 2003, Pages 93-104

  Chatterjee, Abhijit ^a   Ebina, Takeo ^a   Onodera, Yoshio ^a   Mizukami, Fujio ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

2,3,7,8 Tetrachloro dibenzo p dioxin (TeCDD); Decomposition; DFT reactivity index; Dioctahedral smectite

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; DECOMPOSITION; HYDROGEN; PROBABILITY DENSITY FUNCTION;

INORGANIC MATERIAL SYSTEMS;

BENZENE;

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; ALUMINUM; CHLORINE DERIVATIVE; SILICON DIOXIDE;

ACIDITY; ALKALINITY; ARTICLE; CHEMICAL BOND; CHLORINATION; DECOMPOSITION; HARDNESS; MONITORING; PRIORITY JOURNAL;

EID: 0038544556     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(03)00139-6     Document Type: Article

References (39)

1. Bumb R.R., Crummett W.B., Cutie S.S., Gledhill J.R., Hummel R.H., Kagel R.O., Lamparski L.L., Luoma E.V., Miller D.L., Nestrick T.J., Shadoff L.A., Stehl R.H., Woods J.S. Science. 210:1980;385.
2. Karasek F.W., Onuska F.I. Anal. Chem. 54:1982;309A.
3. Spink D.C., Lincoln D.W. II, Dickeman H.W., Gierthy J.F. Proc. Natl. Acad. Sci. U.S.A. 87:1990;6917.
4. Tuppurainen K., Halonen I., Ruokojarvi P., Tarhanen J. Ruuskanen. J. Chemosphere. 36:1989;1493.
5. Buser H.R., Bosshardt H.P., Rappe C. Chemosphere. 7:1978;165.
6. Olie K., Vermeulen P.L., Hutzinger O. Chemosphere. 6:1997;455.
7. Eiceman G.A., Clement R.E., Karasek F.W. Anal. Chem. 51:1979;2343.
8. Wikstrom E., Marklund S. Environ. Sci. Technol. 34:2000;604.
9. Ishibashi N., Yoshihara K., Nishiwaki K., Okajima S., Hirooka M., Shudo H. Organohalogen Compd. 46:2000;122.
10. Lujik R., Akkemrman D.M., Slot P., Olie K., Kapteijn F. Environ. Sci. Technol. 28:1994;312.
11. I. Wiater, R. Louw, Eur. J. Org. Chem. (1999) 261.
12. Schaefer T., Sebastian R. THEOCHEM. 204:1990;41.
13. McKinny J.D., Chae K., McConell E.E., Birnbaum L.S. Environ. Health Perspect. 60:1985;57.
14. Fuji T., Tanaka K., Tokiwa H., Soma Y. J. Phys. Chem. 100:1996;4810.
15. Okamoto Y., Tomonari M. J. Phys. Chem. A. 103:1999;7686.
16. D.R. Jackson, M.H. Roulier, H.M. Grotta, S.W. Rust, J.S. Warner, in: C. Rappe, G. Choudary, I.H. Keith (Eds.), Chlorinated Dioxins and Dibenzofurans in Perspective, Lewis Publishers, Chelsea, MI, 1986, pp. 185-200.
17. (a) Chatterjee A., Iwasaki T., Ebina T. J. Phys. Chem. A. 104:2000;8216. and references therein;
18. (b) Chatterjee A., Iwasaki T., Ebina T. Comp. Mater. Sci. 14:1999;119.
19. Pearson R.G. J. Am. Chem. Soc. 105:1983;7512.
20. Pearson R.G. J. Chem. Educ. 64:1987;561.
21. Parr R.G., Yang W. J. Am. Chem. Soc. 106:1984;4049.
22. Geerlings P., De Proft F. Int. J. Quant. Chem. 80:2000;227.
23. Nguyen L.T., Le T.N., De Proft F., Chandra A.K., Langenaeker W., Nguyen M.T., Geerlings P. J. Am. Chem. Soc. 121:1999;5992.
24. Langenaeker W., Proft F.D., Geerlings P. J. Phys. Chem. A. 102:1998;5944.
25. Chandra A.K., Geerlings P., Nguyen M.T. J. Org. Chem. 62:1997;6419.
26. Chatterjee A., Iwasaki T., Ebina T. J. Phys. Chem. A. 103:1999;2489. and references therein.
27. Gazquez J.L., Mendez F. J. Phys. Chem. 98:1994;4591.
28. Yang W., Mortier M.J. J. Am. Chem. Soc. 108:1986;5708.
29. Pearson R.G., Parr R.G. J. Am. Chem. Soc. 105:1983;7512.
30. Kohn W., Sham L. J. Phys. Rev. A. 140:1965;1133.
31. Becke A. J. Chem. Phys. 88:1988;2547.
32. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;786.
33. Bock C.W., Trachtman M. J. Phys. Chem. 98:1994;95.
34. Boys S.F., Bernardi F. Mol. Phys. 19:1970;553.
35. Chatterjee A., Hayashi H., Iwasaki T., Ebina T., Torii K. J. Mol. Catal. A. 136:1998;195.
36. Roy R.K., Krishnamurti S., Geerlings P., Pal S. J. Phys. Chem. A. 102:1998;3746.
37. Chatterjee A., Iwasaki T., Ebina T. J. Phys. Chem. A. 105:2001;10694.
38. Sposito G., Prost R. Chem. Rev. 82:1982;553.
39. Prost R., Koultit A., Benchara A., Huard E. Clays Miner. 46:1998;117.