Dissociation of protonated oxalic acid [HOOC-C(OH)2]+ into H3O+ + CO + CO2: An experimental and CBS-QB3 computational study

International Journal of Mass Spectrometry

Volumn 249-250, Issue , 2006, Pages 240-251

  Ervasti, Henri K ^a   Lee, Richard ^b   Burgers, Peter C ^c   Ruttink, Paul J A ^a   Terlouw, Johan K ^b  

^a UTRECHT UNIVERSITY   (Netherlands)

^b MCMASTER UNIVERSITY   (Canada)

^c ERASMUS MEDICAL CENTER   (Netherlands)

Author keywords

Ab initio calculations; Dimer radical cation; Proton transport catalysis; Ter body complex; Unimolecular dissociation

Indexed keywords

EID: 33644514355     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2005.12.023     Document Type: Article

References (25)

1. S. Yamamoto, and R.A. Back J. Phys. Chem. 89 1985 622
2. T. Kakumoto, K. Saito, and A. Imamura J. Phys. Chem. 91 1987 2366
3. J. Nieminen, M. Räsänen, and J. Murto J. Phys. Chem. 96 1992 5303
4. J. Higgins, X. Zhou, R. Liu, and T.T.-S. Huang J. Phys. Chem. A 101 1997 2702
5. C. Chen, and S.-F. Shyu Int. J. Quantum Chem. 76 2000 541
6. P.C. Burgers, A.A. Mommers, and J.L. Holmes J. Am. Chem. Soc. 105 1983 5976
7. H.F. van Garderen, P.J.A. Ruttink, P.C. Burgers, G.A. McGibbon, and J.K. Terlouw Int. J. Mass Spectrom. Ion Proc. 121 1992 159
8. GAMESS-UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood, with contributions from R.D. Amos, R.J. Buenker, H.J.J. van Dam, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R.J. Harrison, V.R. Saunders, A.J. Stone, D.J. Tozer, and A.H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendolowski, NRCC Software Catalogue 1, vol. 1, Program no. QG01 (GAMESS) (1980).
9. Gaussian 98, Revision A.9, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zarzewski, J.A. Montgomery Jr, R.E. Stratman, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, 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. Ciolowski, J.V. Ortiz, A.G. Baboul, 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, G. Gonzalez, M. Head-Gordon, E.S. Repogle, J.A. Pople, Gaussian Inc., Pittsburgh PA, 1998.
10. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 110 1999 2822
11. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 112 2000 6532
12. A. Nicolaides, A. Rauk, M.N. Glukhovtsev, and L. Radom J. Phys. Chem. 100 1996 17460
13. S. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard J. Phys. Chem. Ref. Data 17 Suppl. 1 1988
14. See also: C. Schalley, D. Schröder, and H. Schwarz Int. J. Mass Spectrom. Ion Proc. 153 1996 173
15. J. Hrusak, G.A. McGibbon, H. Schwarz, and J.K. Terlouw Int. J. Mass Spectrom. Ion Proc. 160 1997 117
16. G.v.d. Rest, J. Chamot-Rooke, P. Mourgues, T.B. McMahon, and H.E. Audier J. Am. Soc. Mass Spectrom. 12 2001 938
17. G.v.d. Rest, L.B. Jensen, A. Azeim, P. Mourgues, and H.E. Audier J. Am. Soc. Mass Spectrom. 15 2004 966
18. D.K. Bohme Int. J. Mass Spectrom. Ion Process. 115 1992 95
19. C.Y. Wong, P.J.A. Ruttink, P.C. Burgers, and J.K. Terlouw Chem. Phys. Lett. 387 2004 204
20. C.Y. Wong, P.J.A. Ruttink, P.C. Burgers, and J.K. Terlouw Chem. Phys. Lett. 390 2004 176 and references cited there in
21. R. Srikanth, K. Bhanuprakash, R. Srinivas, C.Y. Wong, and J.K. Terlouw J. Mass Spectrom. 39 2004 303
22. J.W. Gauld, and L. Radom J. Am. Chem. Soc. 119 1997 9831
23. N. Heinrich, T. Drewello, P.C. Burgers, J.C. Charles, J. Schmidt, W. Kulik, J.K. Terlouw, and H. Schwarz J. Am. Chem. Soc. 114 1992 3776
24. J.L. Holmes, K. Cartledge, and A.D. Osborne Int. J. Mass Spectrom. Ion Phys. 29 1979 171
25. C.J. Proctor, B. Kralj, A.G. Brenton, and J.H. Beynon Org. Mass Spectrom. 15 1980 619