Reductive dechlorination of 1,1,2,2-tetrachloroethane

Environmental Science and Technology

Volumn 36, Issue 16, 2002, Pages 3536-3541

  Arnold, William A ^a   Winget, Paul ^b,c   Cramer, Christopher J ^b  

^a UNIVERSITY OF MINNESOTA   (United States)

^b University of Minnesota   (United States)

^c NONE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ORGANIC POLLUTANTS;

DECHLORINATION; ELECTRON TRANSITIONS; ORGANOMETALLICS; RATE CONSTANTS; REDUCTION;

ORGANIC COMPOUNDS;

1,2 DICHLOROETHANE; IRON; TETRACHLOROETHANE;

TETRACHLOROETHYLENE;

AIR POLLUTION; ARTICLE; CHEMICAL MODIFICATION; CONFORMATIONAL TRANSITION; DATA ANALYSIS; DECHLORINATION; ELECTRON TRANSPORT; EQUILIBRIUM CONSTANT; MATHEMATICAL COMPUTING; METAL BINDING; NONHUMAN; OBSERVATION; PREDICTION; PROCESS MONITORING; REACTION ANALYSIS; STRUCTURE ACTIVITY RELATION; THEORY; THERMAL ANALYSIS; THERMODYNAMICS;

ELECTRONS; ENVIRONMENTAL POLLUTANTS; ETHANE; HYDROCARBONS, CHLORINATED; MODELS, CHEMICAL; OXIDATION-REDUCTION; THERMODYNAMICS;

EID: 0037104613     PISSN: 0013936X     EISSN: None     Source Type: Journal    
DOI: 10.1021/es025655+     Document Type: Article

References (46)

1. Scheybal, A.; Gabro, T.; Konrad, H. Z. Chem. 1978, 18(11), 404-405.
2. Barrows, S. E.; Cramer, C. J.; Truhlar, D. G.; Weber, E. J.; Elovitz, M. S. Environ. Sci. Technol. 1996, 30, 3028-3038 (erratum, 1997, 31, 612).
3. Scherer, M. M.; Balko, B. A.; Gallagher, D. A.; Tratnyek, P. G. Environ. Sci. Technol. 1998, 32, 3026-3033.
4. Lim, M.; Cramer, C. J. J. Phys. Org. Chem. 1998, 11, 149-154.
5. Butler, E. C. ACS Natl. Meet., Am. Chem. Soc., Div. Environ. Chem. 2000, 40(1), 325-327.
6. Patterson, E. V.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 2001, 123, 2025-2031.
7. Toxics Release Inventory-Public Data Release; United States Environmental Protection Agency, Office of Pollution Prevention and Toxics: Washington, DC, 1991.
8. Chen, C.; Puhakka, J. A.; Ferguson, J. F. Environ. Sci. Technol. 1996, 30(2), 542-547.
9. Mochida, I.; Noguchi, H.; Fujitsu, H.; Seiyama, T.; Takeshita, K. Can. J. Chem. 1977, 55, 2420-2425.
10. Schanke, C. A.; Wackett, L. P. Environ. Sci. Technol. 1992, 26(4), 830-833.
11. Arnold, W. A.; Ball, W. P.; Roberts, A. L. J. Contam. Hydrol. 1999, 40(1-2), 183-200.
12. van Eekert, M. H. A.; Stams, A. J. M.; Field, J. A.; Schraa, G. Appl. Microbiol. Biotechnol. 1999, 51, 46-56.
13. Lorah, M. M.; Olsen, L. D. Environ. Sci. Technol. 1999, 33(2), 227-234.
14. Fennelly, J. P.; Roberts, A. L. Environ. Sci. Technol. 1998, 32(13), 1980-88.
15. Arnold, W. A.; Roberts, A. L. Environ. Sci. Technol. 2000, 34(9), 1794-1805.
16. Totten, L. A.; Jans, U.; Roberts, A. L. Environ. Sci. Technol. 2001, 35(11), 2268-2274.
17. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models; Wiley: Chichester, 2002.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
19. Stephens, P. J.; Devlin, F. J.; Ashwar, C. S.; Bak, K. L.; Taylor, P. R.; Frisch, M. J. Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy. In Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996; pp 105-113.
20. Slater, J. C. Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974.
21. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3111.
22. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-798.
23. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
24. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
25. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806.
26. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98(2), 1358-1371.
27. Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 9117-9133.
28. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 1820-1831.
29. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-583.
30. 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, 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.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, 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.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.10); Gaussian, Inc.: Pittsburgh, PA, 2001.
31. Xidos, J. D.; Li, J.; Thompson, J. D.; Hawkins, G. D.; Winget, P. D.; Zhu, T.; Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.; Frisch, M. J. MN-GSM version 1.8; University of Minnesota: Minneapolis, MN, 2001.
32. Hagg, W. R.; Mill, T. Environ. Sci. Technol. 1988, 22(6), 658-663.
33. Jeffers, P. M.; Ward, L. M.; Woytowitch, L. M.; Wolfe, N. L. Environ. Sci. Technol. 1989, 23(8), 965-969.
34. Arnold, W. A.; Roberts, A. L. Environ. Sci. Technol. 1998, 32(16), 3017-3025.
35. Curtin, D. Y. Recent Chem. Prog. 1954, 15, 111-165.
36. Eberson, L. Acta Chem. Scand. 1999, 53, 751-764.
37. Totten, L. A.; Roberts, A. L. Crit. Rev. Environ. Sci. Technol. 2001, 31(2), 175-221.
38. Cramer, C. J. J. Mol. Struct.: THEOCHEM 1996, 370, 135-146.
39. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics, 2nd Ed.; Prentice Hall: New York, 1999.
40. Marcus, R. A. J. Chem. Phys. 1956, 24(5), 966-978.
41. Bard, A. J.; Faulkner, L. R. Electrochemical Methods, Fundamentals and Applications, 2nd Ed.; Wiley: New York, 2001; pp 117-124.
42. Eberson, L. Acta Chem. Scand. B 1982, 36, 533-543.
43. Eberson, L. Electron-Transfer Reactions in Organic Chemistry; Springer-Verlag: New York, 1987.
44. Totten, L.A. Ph.D. Thesis. The Use of Model and Probe Compounds to Investigate the Mechanisms of Reductive Dehalogenation Reactions; The Johns Hopkins University: Baltimore, MD, 1999.
45. Bowden, F. L.; Wood, L. H. Compounds with iron-carbon σ-bonds. In The Organic Chemistry of Iron-Volume I; Von Gustof, E. A. K., Grevels, F.-W., Fischler, I., Eds.; Academic Press: New York, 1978; pp 345-396.
46. Elschenbroich, C.; Salzer, A. Organometallics: A Concise Introduction; VCH Verlagsgesellschaft mbH: Weinheim, Germany, 1989; pp 193-205.