Competing sigmatropic shift rearrangements in excited allyl radicals

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Stranges, D ^a,b   O'Keeffe, P ^a   Scotti, G ^a   Di Santo, R ^a   Houston, P L ^c  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b CNR   (Italy)

^c GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED STATES; LASER BEAMS; MOLECULAR BEAMS; MOLECULAR MECHANICS;

ALLYL DISSOCIATION; HYDROGEN ATOM LOSS; ISOTOPIC SUBSTITUTION; SIGMATROPIC SHIFT;

FREE RADICALS;

ALLYL COMPOUND; CARBON; FREE RADICAL; HYDROGEN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION;

ALLYL COMPOUNDS; CARBON; COMPUTER SIMULATION; FREE RADICALS; HYDROGEN; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 42449140209     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2907714     Document Type: Article

References (30)

1. J. von Liebig, Ann. Chem. 25, 27 (1838).
2. F. C. Whitmore, J. Am. Chem. Soc. 54, 3274 (1932).
3. J. W. Wilt, in Free Radicals, edited by, J. K. Kochi, (Wiley, New York, 1973).
4. D. C. Nonhebel and J. C. Walton, in Free-Radical Chemistry; Structure and Mechanism (Cambridge University Press, London, 1974).
5. J. M. Tulloch, M. T. Macpherson, C. A. Morgan, and M. J. Pilling, J. Phys. Chem. 86, 3812 (1982).
6. R. X. Fernandes, B. R. Giri, H. Hippler, C. Kachiani, and F. Striebel, J. Phys. Chem. A 1089-5639 109, 1063 (2005); T. Bentz, B. R. Giri, H. Hippler, M. Olzmann, F. Striebel, and M. Szöri, J. Phys. Chem. A 111, 3812 (2007).
7. M. E. Jenkin, T. P. Murrells, S. J. Shalliker, and G. D. Hayman, J. Chem. Soc., Faraday Trans. 89, 433 (1993).
8. A. D. Sappey and J. C. Weisshaar, J. Phys. Chem. 91, 3731 (1987).
9. D. W. Minsek and P. Chen, J. Phys. Chem. 97, 13375 (1993).
10. J.-C. Wu, R. Li, and J.-L. Chang, J. Chem. Phys. 113, 7286 (2000).
11. C.-W. Liang, C.-C. Chen, C.-Y. Wei, and Y.-T. Chen, J. Chem. Phys. 116, 4162 (2002).
12. (a) H.-J. Deyerl, T. Gilbert, I. Fischer, and P. Chen, J. Chem. Phys. 0021-9606 10.1063/1.474704 107, 3329 (1997); (b) I. Fischer and P. Chen, J. Phys. Chem. A 1089-5639 10.1021/jp013708o 106, 4291 (2002); (c) T. Schultz and I. Fischer, J. Chem. Phys. 0021-9606 10.1063/1.475121 107, 8197 (1997); (d) H.-J. Deyerl, I. Fischer, and P. Chen, J. Chem. Phys. 110, 1450 (1999).
13. D. Stranges, M. Stemmler, X. Yang, J. D. Chesko, A. G. Suits, and Y. T. Lee, J. Chem. Phys. 109, 5372 (1998).
14. D. E. Szpunar, M. L. Morton, and L. J. Butler, J. Phys. Chem. B 1089-5647 10.1021/jp0256239 106, 8086 (2002); D. E. Szpunar, Y. Liu, M. J. McCullagh, and L. J. Butler, J. Chem. Phys. 119, 5078 (2003).
15. S. G. Davis, C. K. Law, and H. Wang, J. Phys. Chem. A 103, 5889 (1999).
16. R. Gomez-Galderas, M. L. Coote, D. J. Henry, and L. Radom, J. Phys. Chem. A 108, 2874 (2004).
17. H. Clauberg, D. W. Minsek, and P. Chen, J. Am. Chem. Soc. 114, 99 (1992).
18. The apparatus in Rome is very similar to that described in A. M. Wodtke and Y. T. Lee, J. Phys. Chem. 89, 4744 (1985).
19. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B. 01, M. J. Frisch, Gaussian Inc., Pittsburgh PA 2003.
20. A. D. Becke, J. Chem. Phys. 97, 9173 (1992).
21. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
22. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
23. V. Barone, J. Chem. Phys. 122, 014108 (2005).
24. S. Zhou and J. M. Bowman, Chem. Phys. Lett. 368, 421 (2003).
25. J. R. Barker, Int. J. Chem. Kinet. 33, 232 (2001).
26. R. G. Gilbert and S. C. Smith, Theory of Unimolecular and Recombination Reactions (Blackwell Scientific, Oxford, 1990).
27. S. E. Stein and B. S. Rabinovtich, J. Chem. Phys. 58, 2438 (1973).
28. J. R. Barker and C. N. Shovlin, Chem. Phys. Lett. 383, 203 (2004).
29. P. O'Keeffe, G. Scotti, P. L. Houston, and D. Stranges (unpublished).
30. E. Chamorro, J. C. Santos, B. Gomez, R. Contreras, and P. Fuentealba, J. Phys. Chem. A 106, 11533 (2002).