Reactions of N+ ions with benzene: A theoretical study on the C6NH6+ potential energy surface

Chemical Physics

Volumn 302, Issue 1-3, 2004, Pages 295-308

  Di Stefano, Marco ^a   Rosi, Marzio ^b   Sgamellotti, Antonio ^b   Negri, Fabrizia ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

Density functional calculations; Hydrocarbons; Interstellar chemistry; Ion molecule reactions; Nitrenium ions

Indexed keywords

BENZENE; ION; NITRENIUM; NITROGEN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MOLECULAR DYNAMICS; THEORETICAL STUDY;

EID: 3042668735     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.04.026     Document Type: Article

References (51)

1. Humphreys W.G., Kadlubar F.F., Guengerich F.P. Proc. Natl. Acad. Sci. USA. 89:1992;8278
2. Kadlubar F.F. Hemminki K., Dipple A., Shuker D.E.G., Kadlubar F.F., Sagerbäck D., Bartsch H. DNA Adducts of Carcinogenic Amines. 1994;199 Oxford University Press, Oxford, UK
3. Novak M., Kennedy S.A. J. Phys. Org. Chem. 11:1998;71
4. McClelland R.A., Ahmad A., Dicks A.P., Licence V. J. Am. Chem. Soc. 121:1992;3303
5. Ford G., Herman P.S. J. Chem. Soc., Perkin Trans. 2:1991;607. (references therein)
6. Anderson G.B., Yang L.L.-N., Falvey D.E. J. Am. Chem. Soc. 115:1993;7254
7. Srivastava S., Falvey D.E. J. Am. Chem. Soc. 117:1995;10186
8. Moran R., Falvey D.E. J. Am. Chem. Soc. 118:1996;8965
9. Gonzalez C., Restrepo-Cossio A., Márquez M., Wilberg K.B., De Rosa M. J. Phys. Chem. A. 102:1998;2732
10. Falvey D.E. J. Phys. Org. Chem. 12:1999;589
11. For studies on the nitrenium ions, see for instance: Li L., Abramovitch R.A., Houk K.N. J. Org. Chem. 54:1989;2911
12. Abramovitch R.A., Shi Q., Olivetta S. Heterocycles. 33:1992;483
13. Boche G., Andrews P., Harms K., Marsch M., Rangappa K.S., Schmiczek M., Willecke C. J. Am. Chem. Soc. 118:1996;4925. (references therein)
14. Falvey D.E., Cramer C.J. Tetrahedron Lett. 33:1992;1705
15. Cann M.C. J. Org. Chem. 53:1988;1112
16. Smith D.A., Bitar J. J. Org. Chem. 58:1993;6. (references therein)
17. Satake K., Kubota Y., Cordonier C.E.J., Okamoto H., Rimura M. Angew. Chem., Int. Ed. 43:2004;736
18. Cernicharo J., Heras A.M., Tielens A.G.G.M., Pardo J.R., Herpin F., Guelin M., Waters L.B.F.M. Astrophys. J. 546:2001;L123
19. Tielens A.G.G.M., Charnley S.B. Orig. Life Evol. Biosph. 27:1997;23
20. Ehrenfreund P., Charnley S.B. Annu. Rev. Astron. Astrophys. 38:2000;427
21. Smith D., Spanel P. Mass. Spec. Rev. 14:1995;255
22. Huang L.C.L., Balucani N., Lee Y.T., Kaiser R.I. J. Chem. Phys. 111:1999;2857
23. Milburn R.K., Hopkinson A.C., Sun J., Bohme D.K. J. Phys. Chem. A. 103:1999;7528
24. Balucani N., Asvany O., Huang L.C.L., Lee Y.T., Kaiser R.I., Osamura Y., Bettinger H.F. Astrophys. J. 545:2000;892
25. Smith D. Chem. Rev. 92:1992;1473. (references therein)
26. Le T.N., Lee Y.-y., Mebel A.M., Kaiser R.I. J. Phys. Chem. A. 105:2001;1847
27. Bettinger H.F., Schleyer P.V.R., Schaefer III H.F., Schreiner P.R., Kaiser R.I., Lee Y.T. J. Chem. Phys. 113:2000;4250
28. Hahndorf I., Lee Y.T., Kaiser R.I., Vereecken L., Peeters J., Bettinger H.F., Schreiner P.R., Allen W.D., Schaefer III H.F. J. Chem. Phys. 116:2002;3248
29. Di Stefano M., Rosi M., Sgamellotti A. Chem. Phys. 297:2004;121. (references therein)
30. Smith D., Adams N.G. Chem. Phys. Lett. 76:1980;418
31. Anicich V.G., McEwan M.J. Planet. Space Sci. 45:1997;897
32. Ascenzi D., Franceschi P., Freegarde T.G.M., Tosi P., Bassi D. Chem. Phys. Lett. 346:2001;35
33. Di Stefano M., Rosi M., Sgamellotti A., Ascenzi D., Bassi D., Franceschi P., Tosi P. J. Chem. Phys. 119:2003;1978. (references therein)
34. McEwan M.J., Scott G.B.I., Anicich V.G. Int. J. Mass Spectrom. Ion Processes. 172:1998;209
35. Becke A.D. J. Chem. Phys. 98:1993;5648
36. Becke A.D. Phys. Rev. A. 38:1988;3098
37. Lee C., Yang W., Parr G.G. Phys. Rev. B. 37:1988;785
38. Frisch M.J., Pople J.A., Binkley J.S. J. Chem. Phys. 80:1984;3265. (references therein)
39. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strani, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P.Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andrei, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 1998
40. Wong M.W., Wentrup C. J. Org. Chem. 61:1996;7022
41. Matzinger S., Bally T., Patterson E.V., McMahon R.J. J. Am. Chem. Soc. 118:1996;1535
42. Brown W.T., Jones W.H. J. Org. Chem. 44:1979;3090
43. Buma W.J., Groenen E.J.J., van Hemert M.C. J. Am. Chem. Soc. 112:1990;5447
44. Li Y., Abramovitch R.A., Houk K.N. J. Org. Chem. 54:1989;2911
45. Cramer C.J., Dulles F.J., Falvey D.E. J. Am. Chem. Soc. 116:1994;9787
46. Galbraith J.M., Gaspar P.P., Borden W.T. J. Am. Chem. Soc. 124:2002;11669
47. Wentrup C. Reactive Molecules. 1984;Wiley, New York. (Chapter 4, references therein)
48. Karney W.L., Borden W.T. J. Am. Chem. Soc. 119:1997;1378
49. Kuhn A., Vosswinkel M., Wentrup C. J. Org. Chem. 67:2002;9023
50. Patterson E.V., McMahon R.J. J. Org. Chem. 62:1997;4398. (references therein)
51. Arnold S.T., Williams S., Dotan I., Midey A.J., Morris R.A., Viggiano A.A. J. Phys. Chem. A. 103:1999;8421