Ab initio and DFT studies on tautomerization of nitrosamine in reaction of the nitrosamine isomers-H2O2

Asian Journal of Chemistry

Volumn 22, Issue 7, 2010, Pages 5237-5243

  Bavafa, Sadeghali ^a  

^a PAYAME NOOR UNIVERSITY   (Iran)

Author keywords

Nitrosamine; Proton transfer; Tautomerization

Indexed keywords

EID: 80051714880     PISSN: 09707077     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (18)

1. W.A. Glass and M.N. Varma, Eds. Physical and Chemical Mechanism in Molecular Radiation Biology; Plenum Press: New York (1991).
2. S.D. Varma and P.S. Devamanoharan, Free Radical Res. Commun., 14, 125 (1991).
3. B.N. Engdahl, Chem. Phys., 293, 203 (2003).
4. B. Makiabadi and H. Roohi, Chem. Phys. Lett., 460, 72 (2008).
5. J. Goebel, B. Ault and J. Del Bene, J. Phys. Chem. A, 104, 2033 (2000).
6. Z. Zhou, H. Zhang and Y. Shi, J. Phys. Chem. A, 108, 6520 (2004).
7. S.T. Tian, J. Phys. Chem. B, 108, 20388 (2004).
8. D. Due, A. Fu and Z. Zhou, J. Mol. Struct. (Theochem.), 731, 49 (2008).
9. R.W. Wysokinski, D. Michalska and D.C. Bienko, J. Phys. Chem. A, 107, 8730 (2003).
10. J.A. Dobado and J. Molina, J. Phys. Chem., 98, 1819 (1994).
11. J.A. Dobado and J. Molina, J. Phys. Chem., 98, 7819 (1994).
12. J.A. Dobado, J. Molina and D. Portal, J. Phys. Chem. A, 102, 778 (1998).
13. H. Roohi, A. Nowroozi, S. Bavafa, F. Akbary and F. Eshghi, Int. J. Quantum Chem., 109, (2009) (In press); DOI 10.1002/qua.22364.
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian03, Revision B. 03; Gaussian, Inc.: Pittsburgh PA (2003).
15. J.R. Sabin, S.B. Trickey, S.P. Apell and J. Oddershede, Int. J. Quantum Chem., 77, 358 (2000).
16. T. Koopmans, Physica, 1, 104 (1933).
17. S.F. Boys and F. Bernardi, Mol. Phys., 19, 553 (1990).
18. S.J. Grabowski, Hydrogen Bonding-New Insights; Springer: Netherlands (2006).