Density functional study of addition of fluoromethyl radicals to fluoroethylenes: Estimation of activation energies

Journal of Physical Chemistry A

Volumn 102, Issue 14, 1998, Pages 2439-2442

  Korchowiec, Jacek ^a,b   Uchimaru, Tadafumi ^a  

^a NATL INST OF MAT AND CHEM RES   (Japan)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000778885     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980744n     Document Type: Article

References (32)

1. Minisci, F.; Citterio, A. Adv. Free Radical Chem. 1980, 6, 65.
2. March, J. Advanced Organic Chemistry: Reactions, Mechanisms, Structure; Wiley: New York, 1985.
3. Giese, B., Baldwin, J.E., Ed.; Radical in Organic Synthesis: Formation of the Carbon-Carbon Bonds; Pergamon Press: Oxford, 1986.
4. Tedder, J. M.; Walton, J. C. Adv. Phys. Org. Chem. 1978, 16, 51 and references therein.
5. Tedder, J. M. Angew. Chem., Int. Ed. Engl. 1982, 21, 401.
6. Giese, B. Angew. Chem., Int. Ed. Engl. 1983, 22, 753.
7. Kohn, W.; Sham. L. J. Phys. Rev. A 1965, 140, 1133.
8. Barone, V. Recent Advances in Computational Chemistry - Vol. 1 (Recent Advances in Chemistry Density Functional Methods Part 1); World Scientific: Singapore, 1995; p 287.
9. Batra, R.; Giese, B.; Spichty, M. J. Phys. Chem. 1996, 100, 18371.
10. Basch H.; Hoz, S. J. Phys. Chem. 1997, 101, 4416.
11. Barone, V.; Orlandini, L. Chem. Phys. Lett. 1995, 246, 45.
12. Bottoni, A. J. Chem. Soc., Perkin Trans. 2 1996, 2041.
13. Wong, M.W.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1993, 115, 11050.
14. Wong, M.W.; Pross, A.; Radom, L . J. Am. Chem. Soc. 1994, 116, 6284.
15. Arnaud, R.; Subra, R.; Barone, V.; Lelj, F.; Olivella, S.; Sole, A.; Russo, N. J. Chem. Soc., Perkin Trans. 2 1986, 1517.
16. Bonacic-Koutecky, V.; Koutecky, J.; Salem, L. J. Am. Chem. Soc. 1977, 99, 842.
17. Hook, K. N. Paddon-Row, M. N.; Spellmeyer, D. C.; Rondao, N. G.; Nagase, S. J. Org. Chem. 1986, 51, 2874.
18. Gonzales, C.; Sosa, C.; Schlegel, H. B. J. Phys. Chem. 1989, 93, 2435.
19. Zipse, H.; He, J.; Houk, K. N.; Giese, B. J. Am. Chem. Soc. 1991, 113, 4324.
20. Donovan, W. H.; Famini, G. R. J. Phys. Chem. 1994, 98, 7811.
21. Fueno, T.; Kamachi, M. Macromolecules 1988, 21, 908.
22. Tozer, D. J.; Andrews, J. S.; Amos, R. D. Handy, N. C. Chem. Phys. Lett. 1992, 199, 229.
23. Arnaud, R. New. J. Chem. 1989, 13, 543.
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/DFT. Revision D.1: Gaussian, Inc.: Pittsburgh PA. 1995.
25. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
26. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
28. Michlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
29. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
31. Wittbrodt, J. M.; Schlegel, H. B. J. Chem. Phys. 1996, 105, 6574.
32. Pacey, P. D. J. Chem. Educ. 1981, 58, 612.