Distinction of isomeric pyridyl cations and radicals by neutralization-reionization mass spectrometry, ab initio and density functional theory calculations

European Journal of Mass Spectrometry

Volumn 4, Issue 5, 1998, Pages 321-332

  Tureček, František ^a   Wolken, Jill K ^a   Sadílek, Martin ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

Ab initio calculations; Density functional theory; High energy processes; Neutralization reionization mass spectrometry; Pyridyl radicals; Pyridynes; Reactive intermediates

Indexed keywords

EID: 0038111889     PISSN: 14690667     EISSN: None     Source Type: Journal    
DOI: 10.1255/ejms.228     Document Type: Article

References (42)

1. C. von Sonntag, in Physical and Chemical Mechanisms in Molecular Radiation Biology, Ed by W.A. Glass and M.N. Varma. Plenum Press, New York, pp. 287-321 (1991).
2. S. Steenken, Chem. Rev. 89, 503 (1989).
3. M.C.R. Symons, J. Chem. Soc. Faraday Trans 1 83, 1 (1987).
4. V.Q. Nguyen and F. Tureček, J. Mass Spectrom. 32, 55 (1997).
5. V.Q. Nguyen and F. Tureček, J. Mass Spectrom. 31, 1173 (1996).
6. V.Q. Nguyen and F. Tureček, J. Am. Chem. Soc. 119, 2280 (1997).
7. F. Tureček, J. Mass Spectrom. 33, 779 (1998).
8. C. Wesdemiotis and F.W. McLafferty, Chem. Rev. 87, 485 (1987).
9. J.K. Terlouw and H. Schwarz, Angew. Chem. Int. Ed. Engl. 26, 805 (1987).
10. J.L. Holmes, Mass Spectrom. Rev. 8, 513 (1989).
11. J.K. Terlouw, Adv. Mass Spectrom. 11, 984 (1989).
12. F.W. McLafferty, Science, 247, 925 (1990).
13. F. Tureček, Org. Mass Spectrom. 27, 1087 (1992).
14. N. Goldberg and H. Schwarz, Acc. Chem. Res. 27, 347 (1994).
15. C.A. Schalley, G. Hornung, D. Schroder and H. Schwarz, Chem. Soc. Rev. 27, 91 (1998).
16. N.R. Hore and D.K. Russell, J. Chem. Soc. Perkin Trans. 2 269 (1998).
17. J.H. Kiefer, Q. Zhang, R.D. Kern, J. Yao and B. Jursic, J. Phys. Chem. A 101, 7061 (1997).
18. J.C. Mackie, M.B. Colket and P.F. Nelson, J. Phys. Chem. 94, 4099 (1990).
19. E. Ikeda and J.C. Mackie, J. Anal. Appl. Pyrolys. 34, 47 (1995).
20. F. Tureček, M. Gu and S.A. Shaffer, J. Am. Soc. Mass Spectrom. 3, 493 (1992).
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian 94 (Revision E.2). Gaussian, Inc., Pittsburgh, PA (1995).
22. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory. Wiley, New York (1986).
23. C. Moller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
24. I. Mayer, Adv. Quant. Cliem. 12, 189 (1980).
25. H.B. Schlegel, J. Chem. Phys. 84, 4530 (1986).
26. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
27. P.J. Stephens, F.J. Devlin, C.F. Chablowski and M.J. Frisch, J. Phys. Chem. 98, 11623 (1994).
28. S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 120 (1980).
29. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988).
30. F.W. McLafferty and D.B. Stauffer, The Wiley/NBS Registry of Mass Spectral Data, Vol. 1. Wiley-Interscience, New York, pp. 87, 434 (1989).
31. F. Tureček and M. Gu, J. Mass Spectrom. 30, 144 (1995).
32. M. Carvalho, F. Gozzo, M.A. Mendes, R. Sparrapan, C. Kascheres and M.N. Eberlin, Chem. Eur. J. 4, 1161 (1998).
33. F. Tureček and J.K. Wolken, J. Phys. Chem. A, in press (1999).
34. V.Q. Nguyen and F. Tureček, J. Mass Spectrom. 31, 843 (1996).
35. W.G. Mallard and P.J. Lindstrom (Eds), NIST Chemistry Webbook, NIST Standard Reference Database, No. 69, March 1998. National Institute of Stadards and Technology; Gaithersburg, MD; http://webbook.nist.gov/ chemistry.
36. T.-K. Ha and E. Gey, J. Mol. Struct. (THEOCHEM) 306, 197 (1994).
37. L. Radom, R.H. Nobes, D.J. Underwood and W.-K. Li, Pure Appl. Chem. 58, 75 (1986) and references therein.
38. H.H. Nam, G.E. Leroi and J.F. Harrison, J. Phys. Chem. 95, 6514 (1991).
39. R. Liu, D.R. Tate, J.A. Clark, P.R. Moody, A.S. Van Buren and J.A. Krauser, J. Phys. Chem. 100, 3430 (1996).
40. C.J. Cramer and S. Debbert, Chem. Phys. Lett. 287, 320 (1998).
41. D.F. McMillen and D.M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
42. L.K. Madden, L.V. Moskaleva, S. Kristyan and M.C. Lin, J. Phys. Chem. A, 101, 6790 (1997).