Heat of formation of the tert-butyl radical

Journal of Physical Chemistry A

Volumn 102, Issue 52, 1998, Pages 10787-10790

  Smith, Brian J ^a   Radom, Leo ^b  

^a CSIRO   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000527741     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9826470     Document Type: Article

References (42)

1. Recent studies include: (a) Muller-Markgraf, W.; Rossi, M. J.; Golden, D. M. J. Am. Chem. Soc. 1989, 111, 956.
2. (b) Seakins, P. W.; Pilling, M. J. J. Phys. Chem. 1991, 95, 9874.
3. (c) Nicovich, J. N.; van Dijk, C. A.; Kreutter, K. D.; Wine, P. H. J. Phys. Chem. 1991, 95, 9890.
4. (d) Seetula, J. A.; Gutman, D. J. J. Phys. Chem. 1992, 96, 5401.
5. (e) Seakins, P. W.; Pilling, M. J.; Niranen, J. T.; Gutman, D.; Krasnoperov, L. N. J. Phys. Chem. 1992, 90, 9847.
6. (f) Seetula, J. A.; Slagle, I. R. J. Chem. Soc., Faraday Trans. 1997, 93, 1709.
7. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
8. Tsang, W. In Energetics of Organic Free Radicals; Martino Simoes, J. A., Greenberg, A., Liebmann, J. F., Eds.; Blackie Academic & Professional: London, 1996; pp 22-58.
9. Traeger, J. C.; Kompe, B. M. In Energetics of Organic Free Radicals; Martino Simoes, J. A., Greenberg, A., Liebmann, J. F., Eds.; Blackie Academic & Professional: London, 1996; pp 59-107.
10. Dyke, J. M.; Jonathan, N.; Lee, E.; Morris, A.; Winter, M. Phys. Scr. 1977, 16, 197.
11. Houle, F. A.; Beauchamp, J. L. J. Am. Chem. Soc. 1979, 101, 4067.
12. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
13. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Phys. Chem. 1993, 98, 1293.
14. (a) Smith, B. J.; Radom, L. J. Phys. Chem. 1995, 99, 6468.
15. (b) Curtiss, L. A.; Redfern, P. C.; Smith, B. J.; Radom, L. J. Chem. Phys. 1996, 104, 5148.
16. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598.
17. Smith, B. J.; Radom, L. J. Am. Chem. Soc. 1993, 115, 4885.
18. Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
19. (a) Szulejko, J. E.; McMahon, T. B. J. Am. Chem. Soc. 1993, 115, 7839.
20. (b) Keister, J. W.; Riley, J. S.; Baer, T. J. Am. Chem. Soc. 1993, 115, 12613.
21. Traeger, J. C. Rapid Commun. Mass Spectrom. 1996, 10, 119.
22. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
23. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople. J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
25. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Amlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, R. Lindh, M. E. Mura, and T. Thorsteinsson, Ver 96.4.
26. (a) Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACESII; Quantum Theory Project; Departments of Chemistry and Physics: University of Florida, Gainsville, 1992.
27. (b) Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1992, 26, 879.
28. Nicolaides, A.; Rauk, A.; Glukhovstev, M. N.; Radom, L. J. Phys. Chem. 1996, 100, 17460.
29. Nicolaides, A.; Radom, L. Mol. Phys. 1996, 88, 759.
30. Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A. J. Chem. Phys. 1997, 106, 5764.
31. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
32. East, A. L. L.; Smith, B. J.; Radom, L. J. Am. Chem. Soc. 1997, 119, 9014.
33. Parkinson, C. J.; Radom, L. To be published.
34. (a) Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1996, 104, 6286.
35. (b) MOLPRO 96 offers two types of open-shell coupled cluster calculations, both of which employ a restricted open-shell Hartree-Fock (ROHF) reference function. The procedure that we refer to as URCCSD-(T) gives results that are virtually identical to those from a CCSD(T) calculation with an ROHF reference in ACES II.
36. (a) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1991, 187, 21.
37. (b) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 6606.
38. Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. J. Chem. Phys. 1998, 108, 604.
39. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1995, 103, 4192.
40. s symmetry species.
41. Sieber, S.; Buzek, P.; Schleyer, P. v. R.; Koch, W.; Carneiro, J. W. de M. J. Am. Chem. Soc. 1993, 115, 259.
42. -1).