Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons

Journal of Physical Chemistry A

Volumn 111, Issue 46, 2007, Pages 11771-11786

  Vandeputte, Aäron G ^a   Sabbe, Maarten K ^a   Reyniers, Marie Françoise ^a   Van Speybroeck, Veronique ^a   Waroquier, Michel ^a   Marin, Guy B ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COST EFFECTIVENESS; DENSITY FUNCTIONAL THEORY; ELECTRON TUNNELING; HYDROGEN; REACTION KINETICS; THERMODYNAMICS;

ABSTRACTION REACTIONS; ECKART TUNNELING; REACTION BARRIERS; THERMOCHEMICAL PROPERTIES;

HYDROCARBONS;

EID: 37049036132     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075132u     Document Type: Article

References (61)

1. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
2. Truhlar, D. G.; Garrett, B. C. Annu. Rev. Phys. Chem. 1984, 35, 159.
3. Pu, J. Z.; Truhlar, D. G. J. Chem. Phys. 2002, 117, 10675.
4. Espinosa-Garcia, J. J. Chem. Phys. 2002, 116, 10664.
5. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 3440.
6. Zhang, X.; Ding, Y. H.; Li, Z. S.; Huang, X. R.; Sun, C. C. J. Phys. Chem. A 2000, 104, 8375.
7. Temelso, B.; Sherrill, C. D.; Merkle, R. C.; Freitas, R. A. J. Phys. Chem. A 2006, 110, 11160.
8. Mebel, A. M.; Lin, M. C.; Yu, T.; Morokuma, K. J. Phys. Chem. A 1997, 101, 3189.
9. Hemelsoet, K.; Moran, D.; Van Speybroeck, V.; Waroquier, M.; Radom, L. J. Phys. Chem. A 2006, 110, 8942.
10. Hemelsoet, K.; Van Speybroeck, V.; Moran, D.; Marin, G. B.; Radom, L.; Waroquier, M. J. Phys. Chem. A 2006, 110, 13624.
11. Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1990, 93, 1761.
12. Sumathi, R.; Carstensen, H. H.; Green, W. H. J. Phys. Chem. A 2001, 105, 6910.
13. Sumathi, R.; Carstensen, H. H.; Green, W. H. J. Phys. Chem. A 2001, 105, 8969.
14. Coote, M. L. J. Phys. Chem. A 2004, 108, 3865.
15. Saeys, M.; Reyniers, M. F.; Van Speybroeck, V.; Waroquier, M.; Marin, G. B. ChemPhysChem 2006, 7, 188.
16. Donahue, N. M.; Clarke, J. S.; Anderson, J. G. J. Phys. Chem. A 1998, 102, 3923.
17. Zavitsas, A. A.; Melikian, A. A. J. Am. Chem. Soc. 1975, 97, 2757.
18. Zavitsas, A. A. J. Chem. Soc., Perkin Trans. 2 1996, 391.
19. Zavitsas, A. A. J. Am. Chem. Soc. 1998, 120, 6578.
20. Blowers, P.; Masel, R. AIChE J. 2000, 46, 2041.
21. Ma, X. L.; Schobert, H. H. Ind. Eng. Chem. Res. 2003, 42, 1151.
22. Su, P. F.; Song, L. C.; Wu, W.; Hiberty, P. C.; Shaik, S. J. Am. Chem. Soc. 2004, 126, 13539.
23. Hund, F. Z. Phys. 1927, 43, 805.
24. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822.
25. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
26. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
27. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405.
28. Chemical Kinetics Database, Standard Reference Database 17, Version 7.0 (Web Version), Release 1.3. http://kinetics.nist.gov/ 2005.
29. Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843.
30. Parthiban, S.; Martin, J. M. L. J. Chem. Phys. 2001, 114, 6014.
31. Gaussian 03, revision B.03; Gaussian, Inc.: Wallingford, CT, 2004.
32. MOLPRO, version 2006.1, a package of ab initio programs, see http://www.molpro.net/, 2006.
33. Saeys, M.; Reyniers, M. F.; Marin, G. B.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2003, 107, 9147.
34. Petersson, G. A.; Allaham, M. A. J. Chem. Phys. 1991, 94, 6081.
35. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
36. Izgorodina, E. I.; Coote, M. L. J. Phys. Chem. A 2006, 110, 2486.
37. Sabbe, M. K.; Vandeputte, A. G.; Reyniers, M. F.; Van Speybroeck, V.; Waroquier, M.; Marin, G. B. J. Phys. Chem. A 2007, 111, 8416.
38. Izgorodina, E. I.; Coote, M. L.; Radom, L. J. Phys. Chem. A 2005, 109, 7558.
39. de Oliveira, G.; Martin, J. M. L.; De Proft, F.; Geerlings, P. Phys. Rev. A 1999, 60, 1034.
40. Berces, T. IUPAC Critical evaluation of thermochemical properties of selected radicals. Part 1. https://cmcs.ca.sandia.gov/cmcs/portal/, 2003.
41. Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937.
42. Van Speybroeck, V.; Van Neck, D.; Waroquier, M.; Wauters, S.; Saeys, M.; Marin, G. B. J. Phys. Chem. A 2000, 104, 10939.
43. Van Speybroeck, V.; Vansteenkiste, P.; Van Neck, D.; Waroquier, M. Chem. Phys. Lett. 2005, 402, 479.
44. Vansteenkiste, P.; Van Neck, D.; Van Speybroeck, V.; Waroquier, M. J. Chem. Phys. 2006, 124, Art. No. 044314.
45. Vansteenkiste, P.; Van Neck, D.; Van Speybroeck, V.; Waroquier, M. J. Chem. Phys. 2006, 125, Art. No. 049902.
46. East, A. L. L.; Radom, L. J. Chem. Phys. 1997, 106, 6655.
47. Heuts, J. P. A.; Gilbert, R. G.; Radom, L. Macromolecules 1995, 28, 8771.
48. Wigner, E. J. Chem. Phys. 1937, 5, 720.
49. Skodje, R. T.; Truhlar, D. G.; Garrett, B. C. J. Phys. Chem. 1981, 85, 3019.
50. Eckart, C. Phys. Rev. 1930, 35, 1303.
51. Schwartz, M.; Marshall, P.; Berry, R. J.; Ehlers, C. J.; Petersson, G. A. J. Phys. Chem. A 1998, 102, 10074.
52. Gonzalez, C. A.; Allison, T. C.; Louis, F. J. Phys. Chem. A 2001, 105, 11034.
53. Truong, T. N. J. Chem. Phys. 1995, 102, 5335.
54. Truhlar, D. G.; Isaacson. A. D.; Skodje, R. T.; Garrett, B. C. J. Phys. Chem. 1982, 86, 2252.
55. Van Speybroeck, V.; Marin, G. B.; Waroquier, M. ChemPhysChem 2006, 7, 2205.
56. Kungwan, N.; Truong, T. N. J. Phys. Chem. A 2005, 109, 7742.
57. Coote, M. L.; Collins, M. A.; Radom, L. Mol. Phys. 2003, 101, 1329.
58. NIST Chemistry webbook, Standard Reference Database 69, June 2005 Release, http://webbook.nist.gov/, 2005.
59. Luo, Y. R. Handbook of bond dissociation energies in organic compounds; CRC Press: Boca Raton, FL, 2003.
60. O'Neal, H. E.; Benson, S. W. Thermochemistry of free radicals. In Free radicals; Kochi, J. K., Ed.; Wiley: New York, 1973; pp 275-359.
61. Benson, S. W.; Cruickshank, F. R.; Golden, D. M.; Haugen, G. R.; O'Neal, H. E.; Rodgers, A. S.; Shaw, R.; Walsh. R. Chem. Rev. 1969, 69, 279.