Density functional theory investigation of the electronic structure and spin density distribution in peroxyl radicals

Journal of Physical Chemistry A

Volumn 103, Issue 11, 1999, Pages 1619-1626

  Raiti, Michael J ^a   Sevilla, Michael D ^a  

^a OAKLAND UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000045799     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983514h     Document Type: Article

References (31)

1. Besler, B. H.; Sevilla, M. D.; MacNeille, P. J. Phys. Chem. 1986, 90, 6446.
2. Merenyi, G.; Lind, J.; Engman. L. J. Chem. Soc., Perkin Trans. 1994, 2, 2251.
3. Alfassi, Z. B.; Mosseri. S.; Neta, P. J. Phys. Chem. 1989, 93, 1380.
4. Krauss, M.; Osman, R. J. Phys. Chem. 1995, 99, 11387.
5. Jenkin, M. E.; Hayman, G. D. J. Chem. Soc., Faraday Trans. 1995, 91, 1911.
6. Jonsson, M. J. Phys. Chem. 1996, 100, 6814.
7. Sevilla. M. D.; Becker, D.; Yan, M. Chem. Soc., Faraday Trans. 1990, 89, 3279.
8. Pryor, W. A. Annu. Rev. Physiol. 1986, 48, 657.
9. Becker, D.; Yanez, J.; Sevilla, M. D.; Alonso-Amigo, M. G.; Schlick, S. J. Phys. Chem. 1987, 91, 492.
10. Neta, P.; Huie, R. E.; Mosseri, S.; Shastri, L. V.; Mittal, J. P.; Maruthamutha, P.; Steenken, S. J. Phys. Chem. 1989, 93, 4099.
11. Neta, P.; Huie, R. E.; Maruthamuthu, P.; Steeken, S. J. Phys. Chem. 1989, 93, 7654.
12. von Sonntag, C. The Chemical Basis of Radiation Biology; Taylor and Francis: New York, 1987; Chapters 3 and 4.
13. Wetmore, S. D.; Boyd, R. J.; Eriksson, L. A. J. Chem. Phys. 1997, 106, 7738.
14. Halliwell. B.; Gutteridge, J. M. C. Free Radicals in Biology and Medicine; Clarendon: Oxford, U.K., 1985.
15. Armstrong, D. A.; Yu, D.; Rauk, A. Can. J. Chem. 1996, 74, 1192.
16. Jursic, B. S. J. Mol. Struct. (THEOCHEM) 1996, 365, 75.
17. Eriksson, L. A. Mol. Phys. 1997, 91. 827. (Also refs 1-5 therein.)
18. Cohen, M. J.; Chong, D. P. Chem. Phys. Lett. 1995, 234, 405.
19. Jursic, B. S. J. Mol. Struct. (THEOCHEM) 1997, 394, 19.
20. Stephens, P. J.; Devlin, F. J.; Chabalowsk, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
21. Barone, V. Theor. Chim. Acta 1995, 91, 113.
22. Razskazovskii, Y.; Colson, A.-O.; Sevilla, M. D. J. Phys. Chem. 1995, 99, 7793.
23. Sevilla, M. D.; Champagne, M.; Becker, D. J. Phys. Chem. 1989, 93, 2653.
24. Frisch, M. J.; et al. GAUSSIAN 92/DFT, Revision F. S.; Gaussian Inc.: Pittsburgh, PA, 1993.
25. Beck, A. D. Phys. Rev. 1988, A38, 3098.
26. Frisch, M. J.; trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Rob, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham. M. A.; Zakrzewske, V. G.; Oritz, J. V.; Foresman, J. B.; Ciolowshi, J.: Stefanow, B. B.; Nanayakkara, A.; Challocombe, 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 B.2); Gaussian Inc.: Pittsburgh, PA, 1995.
27. The anisotropic hyperfine coupling constants were calculated using the modifications of links 601 and 602 in Gaussian94 by V. Barone. Included in the input keyword list was the following: PROP IOP(6/17=2, 6/26=4). This results in the computation of field gradients with the spin instead of the total electron density not including the nuclear contribution. For discussion of anisotropic hyperfine coupling constants, see ref 21.
28. Howard, J. A. Can. J. Chem. 1972, 50, 1981.
29. Boness, M. J. W.; Schulz, G. J Phys. Rev. A 1970, 2, 2182.
30. Celotta, R. J.; Bennett, R. A.; Hall, J. L.; Siegel, M. W.; Levine, J. Phys. Rev. A 1972, 6, 631.
31. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry, McGraw-Hill Publishing: New York, 1989.