Molecular orbital analysis of chemical carcinogens

International Journal of Quantum Chemistry

Volumn 62, Issue 3, 1997, Pages 323-328

  Leao M B C ^a,b   Pavao A C ^a  

^a FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

^b UNIVERSIDADE FEDERAL RURAL DE PERNAMBUCO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0345222840     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)62:3<323::AID-QUA11>3.0.CO;2-A     Document Type: Article

References (39)

1. P. O. Löwdin, Int. J. Quantum Chem. QBS 13, 311 (1986).
2. C. Thomson, Int. J. Quantum Chem. QBS 16, 319 (1989).
3. J. Ladik and W. Förner, The Beginnings of Cancer in the Cell (Springer-Verlag, Berlin, Heidelberg, 1994).
4. E. C. Miller, Cancer Res. 38, 1479 (1978).
5. H. C. Pitot, D. E. Stevenson, R. M. McClain, J. A. Poop, T. J. Slaga, J. M. Ward, Mouse Liver Carcinogenesis: Mechanism & Species Comparisons, (Wiley, New York, 1990).
6. L. P. Hammett, Physical Organic Chemistry (McGraw-Hill, New York, 1940).
7. S. P. Gupta, Chem. Rev. 94, 1507 (1994).
8. C. Hansch, Drug Design, Vol. I, E. S. Ariens, Ed. (Academic, New York, 1971), Chap. 2.
9. L. C. Pauling, J. Sol. State Chem. 54, 297 (1984).
10. M. J. S. Dewar, J. Mol. Struct. (Theochem) 200, 301 (1989).
11. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
12. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Defress, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN 92, Revision E.1, Gaussian, Inc., Pittsburgh, 1992.
13. I. Flemming, Frontier Orbitals and Organic Chemical Reactions (Wiley, New York, 1976).
14. I. R. Gould and I. H. Hillier, Chem. Phys. Lett. 161, 185 (1989).
15. U. Norinder, J. Mol. Struct. (Theochem) 151, 259 (1987).
16. A. Sygula and A. Buda, J. Mol. Struct. (Theochem) 92, 255 (1983).
17. A. Sygula and A. Buda, J. Mol. Struct. (Theochem) 92, 267 (1983).
18. M. Demeunynck, W. Lown, and A. M. Sapse, Can. J. Chem. 67, 625 (1989).
19. C. A. Reynolds and C. Thomson, J. Mol. Struct. (Theochem) 149, 345 (1987).
20. R. Bonaccorsi, J. Tomasi, C. A. Reynolds, and C. Thomson, J. Comput. Chem. 9, 779 (1988).
21. T. K. Ha, M. T. Nguyen, and P. Ruelle, J. Mol. Struct. (Theochem) 109, 339 (1984).
22. M. T. Nguyen and A. F. Hegarty, J. Chem. Soc., Perkin Trans. II 3, 345 (1987).
23. C. A. Reynolds, J. Chem. Soc., Perkin Trans. II 12, 1927 (1986).
24. E. C. Miller, Cancer Res, 11, 100 (1951).
25. L. Wong and G. R. Pack, Int. J. Quantum Chem. QBS 19, l (1992).
26. P. G. Seybold, Int. J. Quantum Chem. QBS 10, 95 (1983).
27. W. Levin, D. R. Thakker, A. W. Wood, R. L. Chang, R. E. Lehr, D. M. Jerina, and A. H. Conney, Cancer Res. 38, 1705 (1978).
28. P. G. Seybold, Int. J. Quantum Chem. QBS 10, 103 (1983).
29. J. P. Lowe, Int. J. Quantum Chem. QBS 9, 5 (1982).
30. H. S. Kim and P. R. LeBreton, Int. J. Quantum Chem. QBS 20, 127 (1993).
31. E. C. Miller and J. A. Miller, Cancer Res. 7, 468 (1947).
32. R. C. Shank, in Environmental Cancer, H. F. E. Kraybill and M. A. Mehlman, Eds. (Wiley, New York, 1977), p. 291.
33. T. C. Van Soest and A. F. Peerdema, Acta Cryst. B 26, 1947 (1970).
34. G. H. Loew and M. T. Poulsen, Int. J. Quantum Chem. QBS 8, 95 (1981).
35. T. G. White and G. R. Pack, Int. J. Quantum Chem. QBS 17, 133 (1990).
36. A. C. Pavão, L. A. Soares Neto, J. Ferreira Neto, and M. B. C. Leão, J. Mol. Struct. (Theochem) 337, 57 (1995).
37. E. Cameron and L. Pauling, Cancer and vitamin C (Weidenfeld and Nicholson, London, 1980).
38. A. P. Krueger and E. J. Reed, Science 193, 1209 (1976).
39. F. Soyka and A. Edmonds, The Ion Effect (Bantam Books, New York, 1977).