Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations

Journal of Physical Chemistry A

Volumn 113, Issue 50, 2009, Pages 13853-13862

  Spezia, Riccardo ^a   Salpin, Jean Yves ^a   Gaigeot, Marie Pierre ^a   Hase, William L ^b   Song, Kihyung ^c  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^b TEXAS TECH UNIVERSITY   (United States)

^c Korea National University of Education   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL DYNAMICS; COLLISION ENERGIES; COLLISION-INDUCED DISSOCIATION; DIRECT DYNAMICS; DISSOCIATION MECHANISMS; ELECTROSPRAY TANDEM MASS SPECTROMETRY; EXPERIMENTAL OBSERVATION; FRAGMENTATION PATHWAYS; GASPHASE; HIGH ENERGY; MOLECULAR MECHANICALS; PROTONATED; QUANTUM MECHANICAL; REACTION PATHS; STABLE STRUCTURES;

DISSOCIATION; ELECTROSPRAY IONIZATION; HIGH ENERGY PHYSICS; IONIZATION OF GASES; MASS SPECTROMETRY; METABOLISM; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; UREA;

VIBRATIONS (MECHANICAL);

PROTON; UREA;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; ELECTRON; ELECTROSPRAY MASS SPECTROMETRY; GAS; KINETICS; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; GASES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; QUANTUM THEORY; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION; THERMODYNAMICS; UREA;

EID: 72649099886     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906482v     Document Type: Article

References (75)

1. Cooks, R. G. In Collision Spectroscopy; Cooks, R. G., Ed.; Plenum: New York, 1978.
2. Fisher, E. R.; Kickel, B. L.; Armentrout, P. B. J. Phys. Chem. 1993, 97, 10204.
3. Tosh, R. E.; Shukla, A. K.; Futrell, J. H. J. Chem.. Phys. 2001, 114, 2986.
4. Muntean, F.; Armentrout, P. B. J. Chem. Phys. 2001, 115, 1213.
5. Fu, Y. J.; Laskin, J.; Wang, L. S. Int. J. Mass Spectrom. 2006, 255, 102.
6. Carl, D. R.; Moision, R. M.; Armentrout, P. B. Int. J. Mass Spectrom. 2007, 256, 308.
7. Armentrout, P. B.; Koizumi, H.; MacKenna, M. J. Phys. Chem. A 2005, 109, 11365.
8. Salpin, J.-Y.; Tortajada, J. J. Mass Spectram. 2002, 37, 379.
9. Hallowita, N.; Carl, D. R.; Armentrout, P. B.; Rodgers, M. T. J. Phys. Chem. A 2008, 112, 7996.
10. Chawla, R.; Shukla, A.; Futrell, J. H. J. phys. Chem. 2001, 105, 349.
11. Buchmann, W.; Spezia, R.; Tournois, G.; Cartailler, T.; Tortajada, J. J., Mass Spectrom. 2007, 42, 517.
12. Heaton, A. L.; Armentrout, P. B. J. Phys. Chem. A 2008, 112, 10156.
13. Laskin, J.; Denisov, E.; Futrell, J. H. Int. J. Mass Spectrom. 2002, 219, 189.
14. Laskin, J.; Denisov, E.; Fundi, J. H. J. Chem. Phys. 2002, 116, 4302.
15. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics-Theory and Experiments; Oxford: New York, 1996.
16. Chesnavich, W. J.; Bowers, M. T. Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; Vol.1, p 119.
17. Schlag, E. W.; Levine, R. D. Chem. phys. Lett. 1989, 163, 523.
18. Schultz, D. G.; Hanley, L. J. Chem. Phys. 1998, 109, 10976.
19. Raz, T.; Levine, R. D. J. Chem.. Phys. 1996, 105, 8097.
20. Wang, Y.; Hase, W. L.; Song, K. J. Am. Soc. Mass Spectrom. 2003, 14, 1402.
21. Burroughs, J. A.; Wainhaus, S. B.; Hanley, L. J. Chem Phys. 1995, 103, 6706.
22. Meroueh, O.; Hase, W. L. Phys. Chem. Chem. Phys. 2001, 3, 2306.
23. Meroueh, O.; Song, K.; Hase, W. L. J. Chem. Phys. 2003, 118, 2893.
24. Fenn, P. T.; Chen, Y, J.; Stimson, S.; Ng, C. Y. J. Phys. Chem. A 1997, 101, 6513.
25. Martínez-Núñez, E.; Vázquez, S. A.; Marques, J. M. C. J. Chem. Phys. 2004, 121, 2571.
26. Chen, Y.-J.; Fenn, P. T.; Lau, K.-C.; Ng, C. Y.; Law, C.-K.; Li, W.-K. J. Phys. Chem. A 2002, 106, 9729.
27. Martínez-Núñez, E.; Vázquez, S. A.; Aoiz, E. J.; Castillo, J. F. J. Phys. Chem. A 2006, 110, 1225.
28. Martínez-Núñez, E.; Fernández-Ramos, A.; Vázquez, S. A.; Marques, J. M. C.; Xue, M.; Hase, W. L. J. Chem, Phys. 2005, 123, 154311.
29. Liu, J.; Song, K.; Hase, W. L.; Anderson, S. L. J. Chem. Phys. 2003, 119, 3040.
30. Meroueh, O.; Wang, Y.; Hase, W. L. J. Phys. Chem, A 2002, 106, 9983.
31. Lourderaj, U.; Hase, W. L. J. Phys. Chem. 2009, 113, 2236.
32. Sun, L.; Hase, W. L. Rev. Comput. Chem. 2003, 19, 79.
33. Peslherbe, G. H.; Wang, H.; Hase, W. L. Adv. Chem. Phys. 1999, 105, 171.
34. de Sainte Claire, P.; Hase, W. L. J. Phys. Chem. 1996, 100, 8190.
35. Rahaman, A.; Hase, W. L.; Song, K.; Wang, J.; Meroueh, S. O. In Principles of Mass Spectrometry Applied to Biomolecules: Laskin. J. Lofshitz, C., Eds.; John Wiley & Sons, Inc.: Hoboken, NJ, 2006.
36. Chem. Eng. News 1987, 65, 21.
37. Raab, W. P. Cosmet. Toiletries 1990, 105, 97.
38. March, J. Advanced Organic Chemistry, 4th. ed.; John Wiley & Sons: New York, 1992.
39. Rawn, J. D. Biochemistry; Carolina Biological Supply Company: Burlington, NC, 1989.
40. Thomas, G. C.; George, S. Chem. Rev. 1997, 97, 829.
41. Franco, L.; Andrei, M.; Andrea, C. Science 1994, 266, 801.
42. Lam, P. Y. S.; Jadhav, P. K.; Eyermann, C. J.; Hodge, C. N.; Ru, Y.; Bacheler, L. T.; Meek, J. L.; Otto, M. J.; Rayner, M. M.; Wong, Y. N.; Chang, C.; Weber, P. C.; Jackson, D. A.; Sharpe, T. R.; Erickson-Viitanen, S. Science 1994, 263, 380.
43. Corral, I.; Mo, O.; Yanez, M.; Salpin, J.-Y.; Tortajada, J.; Radom, L. J. Phys. Chem. A 2004, 108, 10080.
44. Cimas, A.; Gamez, J. A.; Mo, O.; Yanez, M.; Salpin, J.-Y. Chem. Phys. Lett. 2008, 456, 156.
45. Rotario, R.; Castano, O.; Herreros, M.; Abboud, J.-L. M. J. Mol. Struct. (Theochem) 1996, 371, 21.
46. Wang, F.; Ma, S.; Zhang, D.; Cooks, R. G. J. Phys. Chem. A 1998, 102, 2988.
47. Dixon, D. A.; Matsuzawa, N. J. Phys. Chem. Chem. 1994, 98, 3967.
48. Gaussian 03, revision D.01; Frisch, M. J.; et al. Gaussian, Inc.: Wailingford, CT, 2004.
49. Zhu, L.; Hase, W. L. QCPE 1994, 14, 644.
50. Vayner, G.; Addepalli, S. V.; Song, K.; Hase, W. L. J. Chem. Phys. 2006, 125, 014317.
51. Meroueh, O.; Hase, W. L. J. Phys. Chem. A 1997, 103, 3981.
52. Rogalewicz, F.; Hoppilliard, Y.; Ohanessian, G. Int. J. Mass Spectrom. 2001, 206, 45.
53. Salpin, J.-Y.; Guillaumont, S.; Tortajada, J.; MacAleese, L.; Lemaire, J.; Maitre, P. Chem. Phys. Chem. 2007, 8, 2235.
54. Bakker, J. M.; Brugnara, M.; Besson, T.; Salpin, J.-Y.; Maitre, P. J. Phys. Chem. A 2008, 112, 12393.
55. Tu, Y. P. J. Org. Chem. 2006, 71, 5482.
56. Chapman, S.; Bunker, D. L. J. Chem. Phys. 1975, 62, 2890.
57. Sloane, C. S.; Hase, W. L. J. Chem. Phys. 1977, 66, 1523.
58. Cho, Y. J.; Vande Linde, S. R.; Zhu, L.; Hase, W. L. J. Chem. Phys. 1992, 96, 8275.
59. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornicki, A.; Lim, K. F.; Lu, D.-h.; Peslherbe, G. H.; Swamy, K. N.; Vande Linde, S. R.; Varandas, A.; Wang, H.; Wolf, R. J. QCPE 1996, 16, 671.
60. Hu, X.; Hase, W. L. J. Comput. Chem. 1991, 12, 1014.
61. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637.
62. Chernushevich, I. V.; Loboda, A. V.; Thomson, B. A. J. Mass Spectrom 2001, 50, 849.
63. Salpin, J.-Y. Unpublished results.
64. de Sainte Claire, P.; Peslherbe, G. H.; Hase, W. L J. Phys. Chem. 1995, 99, 8147.
65. Meroueh, O.; Hase, W. L. Int. J. Mass Spectrom. 2000, 201, 233.
66. Park, K.; Song, K.; Hase, W. L. Int. J. Mass Spectrom. 2007, 265, 326.
67. Park, K.; Deb, B.; Song, K.; Hase, W. L. J. Am. Soc. Mass Spectrom. 2009, 20, 939.
68. Smith, L. R.; Chyall, L. J.; Beasley, B. J.; Kenttamaa, H. I. J. Am. Chem, Soc. 1995, 117, 7971.
69. Nold, M. J.; Wesdemiotis, C. J. Mass Spectrom. 1996, 31, 1169.
70. Vais, V.; Etinger, A.; Mandelbaum, A. J. Mass Spectrom. 1999, 34, 755.
71. Denekamp, C.; Mandelbaum, A. J. Mass Spectrom. 2001, 36, 422.
72. Wysocki, V. H.; Tsaprailis, G.; Smith, L. L.; Breci, L. A. J. Mass Snectrom. 2000, 35, 1399.
73. Dongré, A. R.; Jones, J. L.; Somogyi, A.; Wysocki, V. H. J. Am. Chem. Soc. 1996, 118, 8365.
74. Csonka, I. P.; Paizs, B.; Lendvay, G.; Suhai, S. Remid Commun. Mass Spectrom- 2000, 14, 417.
75. Paizs, B.; Suhai, S. Mass Spectrom. Rev. 2005, 24, 508.