Estimating heats of formation of hydrocarbon radicals by a combination of semiempirical calculation and family correlation with experimental values

Journal of Physical Chemistry A

Volumn 104, Issue 5, 2000, Pages 1064-1074

  Ma, Xiaoliang ^a   Schobert, Harold H ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034628641     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993499w     Document Type: Article

References (42)

1. Lias, S. G.; Bartmess, J. E.; Liebmen, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
2. Wayner, D. D. M.; Griller, D. In Advances in Free Radical Chemistry; Tanner, D. D., Ed.; JAI Press Inc: London, 1990; Vol. 1, p 159.
3. Seakins, P.; Pilling, M. J.; Niiranen, J. T.; Gutman, D.; Krasnoperov, L. N. J. Phys. Chem. 1992, 96, 9847.
4. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
5. Tsang, W. In Energetics of Organic Free Radicals; Simoes, J. A. M., Greenberg, A., Liebmann, J. F., Eds.; Blackie Academic and Professional: London, 1996; p 22.
6. Traeger, J. C.; Kompe, B. M. In Energetics of Organic Free Radicals; Simoes, J. A. M., Greenberg, A., Liebmann, J. F., Eds.; Blackie Academic and Professional: London, 1996; p 59.
7. Francisco, J. S.; Montgomety, J. A., Jr. In Energetics of Organic Free Radicals; Simoes, J. A. M., Greenberg, A., Liebmann, J. F., Eds.; Blackie Academic and Professional: London, 1996; p 110.
8. O'Neal, H. E.; Benson, S. W. Int. J. Chem. Kinet. 1969, 1, 221.
9. O'Neal, H. E.; Benson, S. W. In Free Radicals; Kochi, J. K., Ed.; Wiley: New York, 1973; p 275.
10. Benson, S. W. Thermochemical Kinetics; Wiley: New York, 1976.
11. Ni, T.; Caldwell, R. A.; Melton, L. A. J. Am. Chem. Soc. 1989, 111, 457.
12. Dilling, W. L. J. Org. Chem. 1990, 55, 3286.
13. Cohen, N. J. Phys. Chem. 1992, 96, 9052.
14. Cohen, N.; Benson, S. W. Chem. Rev. 1993, 93, 2419.
15. McMillen, D. F.; Golden, D. M. Annu. Rev. Phys. Chem. 1982, 33, 493.
16. Seakins, P. W.; Pilling, M. J.; Niiranen, J. T.; Gutman, D.; Krasnoperov, L. N. J. Phys. Chem. 1992, 96, 9847.
17. Bauschlicher, C. W.; Langhoff, S. R. Science 1991, 254, 394.
18. Curtiss, L. A.; Reghavachari, K.; Redfern, P. C; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
19. Bauschlicher, C. W. Chem. Phys. Lett. 1995, 246, 40.
20. Ho, P.; Coltrin, M. E.; Binkley, J. S.; Melius, C. F. J. Phys. Chem. 1985, 89, 4647.
21. Ho, P.; Coltrin, M. E.; Binkley, J. S.; Melius, C. F. J. Phys. Chem. 1986, 90, 3399
22. Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120.
23. Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, 1990; p 21.
24. Cioslowski, J.; Liu, G.; Piskorz, P. J. Phys. Chem. 1998, 102, 9890.
25. Dewar, M. J. S.; Storch, D. M. J. Am. Chem. Soc. 1985, 107, 3898.
26. Bingham, R. C.; Dewar, M. J. S.; Lo, D. H. J. Am. Chem. Soc. 1975, 97, 1285.
27. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
28. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Am. Chem. Soc. 1985, 707, 3902.
29. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
30. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
31. Camaioni, D. M. J. Am. Chem. Soc. 1990, 112, 9475.
32. Wang, H.; Frenklach, M. J. Phys. Chem. 1993, 97, 3867.
33. Camaioni, D. M.; Autrey, S. T.; Salinas, T B.; Franz, J. A. J. Am. Chem. Soc. 1996, 118, 2013.
34. Cohen, N. In General Aspects of the Chemistry of Radicals; Alfassi, Z. B., Ed.; Wiley: New York, 1999.
35. Seetula, J. A.; Slage, I. R. J. Chem. Soc., Faraday Trans, 1997, 93, 1709.
36. Freund, H.; Olmstead, W. N. Int. J. Chem. Kinet. 1989, 21, 561.
37. Tsang, W. J. Am. Chem. Soc. 1985, 107, 2872.
38. Orlov, Yu. D.; Zoripov, R. Kh.; Lededev, Yu. A. Russ. Chem. Bull. 1998, 47, 615.
39. Luo, Y. R.; Holmes, J. L. J. Phys. Chem. 1994, 98, 303.
40. Ponomarev, D.; Takhistov, V. J. Mol. Struct. 1997, 435, 259.
41. Tsang, W. J. Phys. Chem. 1986, 90, 1152.
42. Fossey, J.; Lefort, D.; Sorba, J. Free Radicals in Organic Chemistry; Wiley: New York, 1995.