Gas-phase protonation of pyridine. A variable-time neutralization-reionization and Ab initio study of pyridinium radicals

Journal of Mass Spectrometry

Volumn 32, Issue 1, 1997, Pages 55-63

  Nguyen, Viet Q ^a   Tureček, František ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

ab initio calculations; Deuterium labeling; Proton affinity; Pyridine; Variable time neutralization reionization

Indexed keywords

PYRIDINE;

ARTICLE; CALCULATION; MASS SPECTROMETRY; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; THEORY;

CHEMISTRY; GASES; MASS SPECTROMETRY; MOLECULAR STRUCTURE; PROTONS; PYRIDINES;

EID: 0031014721     PISSN: 10765174     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-9888(199701)32:1<55::AID-JMS447>3.0.CO;2-M     Document Type: Article

References (36)

1. M. T. Bowers (Ed.) Gas-Phase Ion Chemistry, Vol. 2, pp. 1-51. Academic Press, New York (1979).
2. S. G. Lias, J. F. Liebman and R. D. Levin, J. Phys. Chem. Ref. Data 13, 695 (1984).
3. E. F. V. Scriven, in Comprehensive Heterocyclic Chemistry, edited by A. R. Katritzky, C. W. Rees, A. J. Boulton and A. McKillop, Vol. 2, p. 170. Pergamon Press, Oxford (1984).
4. C. Hillebrand, M. Kiessinger, M. Eckert-Maksic and Z. B. Maksic, J. Phys. Chem. 100, 9698 (1996).
5. J. E. Szulejko and T. B. McMahon, J. Am. Chem. Soc. 115, 7839 (1993).
6. A. W. McMahon, F. Chadikun and A. G. Harrison, Int. J. Mass Spectrom. Io1n Processes 87, 275 (1989).
7. J. L. Holmes, Mass Spectrom. Rev. 8, 513 (1989).
8. V. Q. Nguyen and F. Tureček, J. Mass Spectrom. 31, 1173 (1996).
9. M. J. Nold and C. Wesdemiotis, J. Mol. Spectrosc. 31, 1169 (1996).
10. S. Beranova, J. Cai and C. Wesdemiotis, J. Am. Chem. Soc. 117, 9492 (1995).
11. D. Lavorato, J. K. Terlouw, T. K. Dargel, W. Koch, G. A. McGibbon and H. Schwarz, unpublished data.
12. D. W. Kuhns, T. B. Tran, S. A. Shatter and F. Tureček, J. Phys. Chem. 98, 4845 (1994).
13. D. W. Kuhns and F. Tureček, Org, Mass Spectrom. 29, 463 (1994).
14. M. Sadilek and F. Tureček, J. Phys. Chem. 100, 15027 (1996).
15. M. Sadilek and F. Tureček, J. Phys. Chem. 100, 224 (1996).
16. F. Tureček, M. Gu and S. A. Shatter, J. Am. Soc. Mass Spectrom. 3, 493 (1992).
17. 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. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart and J. A. Pople, Gaussian 92, Revision C. Gaussian, Pittsburgh, PA (1992).
18. W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab Initio Molecular Orbital Theory. Wiley, New York (1986).
19. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
20. I. Mayer, Adv. Quant. Chem. 12, 189 (1980).
21. H. B. Schlegel J. Chem. Phys. 84, 4530 (1986).
22. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York (1989).
23. B. S. Jursic, Chem. Phys. Lett. 256, 603 (1996).
24. G. M. Jensen, D. B. Goodin and S. W. Bunte, J. Phys. Chem. 100, 954 (1996).
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
26. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 120 (1980).
27. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
28. S. G. Lias, J.F. Liebman, R. D. Levin and S. A. Kafafi, NIST Standard Reference Database 19A. National Institute of Standards and Technology, Gaithersburg, MD (1993).
29. I. C. Walker, M. H. Palmer and A. Hopkirk, Chem. Phys. 141, 365 (1990).
30. K. K. Innes, I. G. Ross and W. R. Moomaw, J. Mol. Spectrosc. 132, 492 (1988).
31. S. A. Shaffer, M. Sadilek and F. Tureček, J. Org. Chem. 61, 5234 (1996).
32. J. B. Foresman, M. Head-Gordon, J. A. Pople and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
33. F. Mata, M. J, Quintans and G. O. Sørensen, J. Mol. Struct. 42, 1 (1977).
34. V. Q. Nguyen and F. Turetek, J. Mass Spectrom, 31, 843 (1996).
35. R. C. Dunbar, J. Chem. Phys. 90, 7369 (1989).
36. S. Beranova and C. Wesdemiotis, J. Am. Soc. Mass Spectrom. 5, 1093 (1994).