About the barriers to reaction of CCl4 with HFeOH and FeCl 2

Journal of Physical Chemistry A

Volumn 115, Issue 31, 2011, Pages 8713-8720

  Ginovska Pangovska, Bojana ^a   Camaioni, Donald M ^a   Dupuis, Michel ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB - INITIO HARTREE-FOCK; CCSD CALCULATIONS; CL ATOMS; CONTAMINATED WATER; COUPLE-CLUSTER; CROSS REACTION; CROSSING POINT; D ELECTRONS; ENVIRONMENTAL REMEDIATION; HIGH SPIN STATE; INTRINSIC BARRIERS; IRON ATOMS; LOW TEMPERATURES; MARCUS-HUSH; MODELING STUDIES; OPTIMIZED STRUCTURES; PRECURSOR COMPLEXES; REACTION BARRIERS; RECOUPLING; SELF-EXCHANGE REACTIONS; TRANSITION STATE; ZERO-VALENT IRON;

CALCULATIONS; CARBON TETRACHLORIDE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXPERIMENTS; QUANTUM CHEMISTRY; SPIN DYNAMICS;

ATOMS;

EID: 79961230086     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2019928     Document Type: Article

References (55)

1. Tratnyek, P. G.; Johnson, R. L. Nano Today 2006, 1, 44
2. Parkinson, G. S.; Dohnálek, Z.; Smith, R. S.; Kay, B. D. J. Phys. Chem. C 2010, 114, 17136
3. Parkinson, G. S.; Dohnálek, Z.; Smith, R. S.; Kay, B. D. J. Phys. Chem. C 2009, 113, 1818
4. Camaioni, D. M.; Ginovska, B.; Dupuis, M. J. Phys. Chem. C 2009, 113, 1830
5. Cho, H.-G.; Lyon, J. T.; Andrews, L. Organometallics 2008, 27, 5241
6. Parkinson, G. S.; Kim, Y. K.; Dohnálek, Z.; Smith, R. S.; Kay, B. D. J. Phys. Chem. C 2009, 113, 4960
7. Asscher, M.; Vofsi, D. J. Chem. Soc. B 1968, 947
8. Wilputte-Steinert, L. Transition Met. Chem. 1978, 3, 172
9. Cornia, A.; Folli, U.; Sbardellati, S.; Taddei, F. J. Chem. Soc., Perkin Trans. 2 1993, 1847
10. Mebel, A. M.; Hwang, D. Y. J. Phys. Chem. A 2001, 105, 7460
11. Zhang, L.; Zhou, M.; Shao, L.; Wang, W.; Fan, K.; Qin, Q. J. Phys. Chem. A 2001, 105, 6998-7003
12. Gutsev, G. L.; Mochena, M. D.; Bauschlicher, C. W., Jr. Chem. Phys. 2005, 314, 291
13. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265
14. Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155
15. Marcus, R. A. J. Chem. Phys. 1965, 43, 679
16. Hush, N. Trans. Faraday Soc. 1961, 57, 557
17. Blowers, P.; Masel, R. I. J. Phys. Chem. A 1999, 103, 7047
18. Marcus, R. A. J. Phys. Chem. 1968, 72, 891
19. Cohen, A. O.; Marcus, R. A. J. Phys. Chem. 1968, 72, 4249
20. Mayer, J. M. Acc. Chem. Res. 2010, 44, 36
21. Warren, J. J.; Mayer, J. M. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 5282
22. Schwarz, C. L.; Bullock, R. M.; Creutz, C. J. Am. Chem. Soc. 1991, 113, 1225
23. Schwarz, C. L.; Endicott, J. F. Inorg. Chem. 1995, 34, 4572
24. Smith, T. P.; Iverson, D. J.; Droege, M. W.; Kwan, K. S.; Taube, H. Inorg. Chem. 1987, 26, 2882
25. Farazdel, A.; Dupuis, M. J. Comput. Chem. 1990, 12, 276
26. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram., A. J. Am. Chem. Soc. 1990, 112, 4206
27. Hirata, S.; Fan, P.-D.; Auer, A. A.; Nooijen, M.; Piecuch, P. J. Chem. Phys. 2004, 121, 12197
28. Kowalski, K.; Hirata, S.; ?och, M. W.; Piecuch, P.; Windus, T. L. J. Chem. Phys. 2005, 123, 074319
29. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029-7039
30. Frisch, M. J.; Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
31. Frisch, M. J.; Gaussian 09, revision A.01; Gaussian, Inc.: Pittsburgh, PA, 2009.
32. Bylaska, E. J.; NWChem, A Computational Chemistry Package for Parallel Computers, version 5.1.1; Pacific Northwest National Laboratory: Richland, WA, 2009.
33. Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application Comput. Phys. Commun. 2000, 128, 260
34. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864
35. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
36. Rassolov, V.; Pople, J. A.; Ratner, M.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223
37. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654
38. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257
39. Schafer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
40. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
41. Schafer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829
42. Seeger, R.; Pople, J. A. J. Chem. Phys. 1977, 66, 3045
43. Bauernschmitt, R.; Ahlrichs, R. J. Chem. Phys. 1996, 104, 9047
44. Watts, J. D.; Dupuis, M. Mol. Phys. 2005, 103, 2223
45. Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 1994, 98, 12584
46. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157
47. Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012
48. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334
49. Krylov, A. I. J. Phys. Chem. 2000, 113, 6052
50. Carpenter, J. E.; Weinhold, F. J. Mol. Struct.: THEOCHEM 1988, 169, 41
51. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold., F. NBO, version 3.1; Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, Wisconsin.
52. Halgren, T. A.; Lipscomb, W. N. Chem. Phys. Lett. 1977, 49, 225
53. Pause, L.; Robert, M.; Savéant, J.-M. J. Am. Chem. Soc. 2000, 122, 9829
54. Pause, L.; Robert, M.; Savéant, J.-M. J. Am. Chem. Soc. 2001, 123, 11908
55. Houmam, A. Chem. Rev. 2008, 108, 2180