Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 775, Issue 1-3, 2006, Pages 113-120

  Wanno, Banchob ^a   Ruangpornvisuti, Vithaya ^a  

^a Faculty of Science   (Thailand)

Author keywords

DFT; Energetic; Interconversion; Nitrosamine dimer; Thermodynamic property

Indexed keywords

EID: 33748962003     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.08.017     Document Type: Article

References (38)

1. IARC. (1978). Some N-nitroso compounds. In IARC monographs on the evaluation of the carcinogenic risk of chemicals to humans, vol. 17, Lyon.
2. Gadbois D.F., Ravesi E.M., Lundstrom R.C., and Maney R.S. J. Agric. Food Chem. 23 (1975) 665
3. Sen N.P., Tessier L., Seaman S.W., and Baddoo P.A. J. Agric. Food Chem. 33 (1985) 264
4. Biaudet H., Mavelle T., and Debry G. Food Chem. Toxicol. 32 (1994) 417
5. Sen N.P., and Seaman S. J.A.O.A.C. 64 (1981) 1238
6. Sen N.P., and Seaman S. J. Agric. Food Chem. 29 (1981) 787
7. Fiddler W., Pensabene J.W., and Kimoto W.L. J. Food Sci. 46 (1981) 603
8. Hedler L., Schurp C., and Marquardt P. J.A.O.C.S. 56 (1979) 681
9. Sen N.P., and Seaman S. J.A.O.A.C. 64 (1981) 1238
10. Sen N.P., and Seaman S. J. Agric. Food Chem. 29 (1981) 787
11. Dellisanti A., Cerutti G., and Airoldi L. Bull. Environ. Contam. Toxicol. 57 (1996) 6
12. Jenkins S.W., Koester C.J., Taguchi V.Y., Wang D.T., Palmentier J.F., and Hong K.P. E.S.P.R. 2 (1995) 207
13. Sen N.P., Seaman S.W., Begeson C., and Brousseau R. J. Agric. Food Chem. 44 (1996) 1498
14. Yurchenko S., and Mölder U. Food Chem. 89 (2005) 455
15. Fazio T., Damico J.N., Howard J.W., White R.H., and Watts J.O. J. Agric. Food Chem. 19 (1971) 250
16. Gadbois D.F., Ravesi E.M., Lundstrom R.C., and Maney R.S. J. Agric. Food Chem. 23 (1975) 665
17. Sen N.P., Schwinghamer L.A., Donaldson B.A., and Miles W.F. J. Agric. Food Chem. 20 (1972) 1280
18. Yurchenko S., and Mölder U. Chem. Food 96 (2006) 325
19. Murad F. Angew. Chem. Int. Ed. 38 (1999) 1856
20. Jiang P., Ximei Q., Chunhui L., Chunhua Q., and Dianxun W. Chem. Phys. Lett. 277 (1997) 508
21. Baker L., and Su S. Chem. Phys. 288 (1998) 9
22. Miura M., Sakamoto S., Yamagushi K., and Ohwada T. Tetrahedron Lett. 41 (2000) 3637
23. Witanowski M., Biedrzycka Z., Sicinska W., and Grabowski Z. J. Magn. Reson. 131 (1998) 54
24. Nguyen D.A., Iwaniw M.A., and Fogler H.S. Chem. Eng. Sci. 58 (2003) 4351
25. Becke A.D. J. Chem. Phys. 98 (1993) 5648
26. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
27. M.J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT (2004).
28. Schaftenaar G. Molden 4.2: CAOS/CAMM Center Nijmegen (1991), Toernooiveld, Nijmegen, The Netherlands
29. Flükiger P., Lüthi H.P., Portmann S., and Weber J. Molekel 4.3: Swiss Center for Scientific Computing (2000), Manno, Switzerland
30. Sabin J.R., Trickey S.B., Apell S.P., and Oddershede J. Int. J. Quantum Chem. 77 (2000) 358
31. Koopmans T. Physica 1 (1933) 104
32. Lewars E. Computational chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (2003), Kluwer Academic Publishers., Boston
33. Thipyapong K., Arano Y., and Ruangpornvisuti V. J. Mol. Struct. (Theochem.) 14 (2004) 65
34. Ruangpornvisuti V., and Wanno B. J. Mol. Model. 10 (2004) 418
35. Wanno B., and Ruangpornvisuti V. J. Mol. Struct. (Theochem.) 766 (2006) 159
36. Pearson R.G. Hard and Soft Acids and Bases (2001), Dowden (Hutchison & Ross), Stroudsburg, PA
37. Pearson R.G. J. Am. Chem. Soc. 85 (1963) 3533
38. Pearson R.G. Science 151 (1966) 172