Gas-phase experiments aimed at probing the existence of the elusive water oxide molecule

Chemistry - A European Journal

Volumn 2, Issue 10, 1996, Pages 1235-1242

  Schröder, Detlef ^a,d   Schalley, Christoph A ^a   Goldberg, Norman ^b   Hrǔsák, Jan ^c   Schwarz, Helmut ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b Department of Population Medicine and Diagnostic Sciences   (United States)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^d Inst Molec Sci M   (Japan)

Author keywords

Computer chemistry; Electron transfer; Hydrogen peroxide; Mass spectrometry; Water oxide

Indexed keywords

AB INITIO CALCULATIONS; CHARGE REVERSAL; COLLISIONAL ACTIVATION; COMPUTER CHEMISTRY; ELECTRON TRANSFER; GAS-PHASE EXPERIMENTS; NEUTRALIZATION REIONIZATION; RADICAL CATIONS;

FREE RADICAL REACTIONS; HYDROGEN PEROXIDE; MASS SPECTROMETRY; MOLECULES; PEROXIDES; POSITIVE IONS;

EXPERIMENTS;

EID: 0000685601     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960021009     Document Type: Conference Paper

References (47)

1. a) R. D. Bach, A. L. Owensby, C. Gonzalez. H. B. Schlegel, J. Am. Chem. Soc. 1991, 113, 6001.
2. 2] potential energy surface, see: D. Cremer in The Chemistry of Peroxides (Ed.: S. Patai), Wiley, Chichester, 1983, p. 1.
3. C. Meredith, T. P. Hamilton, H. F. Schaefer III, J. Chem. Phys. 1992, 96, 9250.
4. H. H. Huang, Y. Xie, H. F. Schaefer III, J. Phys. Chem. 1996, 100, 6076.
5. R. D. Bach, M.-D. Su, J. L. Andres, H. B. Schlegel, J. Am. Chem. Soc. 1993, 115, 8763.
6. D. W. Arnold, C. Xu, D. M. Newmark, J. Chem. Phys. 1995, 102, 6088.
7. S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, W. G. Mallard, Gas Phase Ion and Neutral Thermochemistry, J. Phys. Chem. Ref. Data. Suppl. 1 1988, 17.
8. T. Fueno, in Applied Quantum Chemistry (Ed.: V. H. Smith), Reidel, Dordrecht, 1986, p. 33.
9. The stability of the triplets with respect to their dissociation asymptotes vanishes upon inclusion of ZPVE; however, this formal instability is in part due to the limitations of the computational approach used here.
10. F. W. McLafferty, Science 1990, 247, 925.
11. N. Goldberg, H. Schwarz, Acc. Chem. Res. 1994, 27, 347.
12. A. W. McMahon, S. K. Chowdhury, A. G. Harrison, Org. Mass Spectrom. 1989, 24, 620.
13. C. Wesdemiotis, F. W. McLafferty, Chem. Rev. 1987, 87, 485.
14. a) R. Srinivas, D. Sülzle, T. Weiske, H. Schwarz, Int. J. Mass Spectrom. Ion Processes 1991, 107, 368.
15. b) R. Srinivas, D. Sülzle, W. Koch, C. H. DePuy, H. Schwarz, J. Am. Chem. Soc. 1991, 113, 5970.
16. C. A. Schalley, R. Wesendrup, D. Schröder, H. Schwarz, J. Am. Chem. Soc. 1995, 117, 7711.
17. M. Iraqi, N. Goldberg, H. Schwarz, Int. J. Mass Spectrom. Ion Processes 1994, 130, 127.
18. K. L. Busch, G. L. Glish, S. A. McLuckey, Mass Spectrometry: Techniques and Applications of Tandem Mass Spectrometry, VCH, Weinheim, 1988.
19. For a detailed description of the different NR experiments applied here, see: C. A. Schalley, D. Schröder, H. Schwarz, Int. J. Mass Spectrom. Ion Processes. 1996, 153, 173.
20. For a recent application of this approach, see: S. Hayakawa, H. Endoh, K. Arakawa, N. Morishita, T. Sugiura, Int. J. Mass Spectrom. Ion Processes 1995, 151, 89.
21. D. Schröder, H. Schwarz, Int. J. Mass Spectrom. Ion Processes 1995, 146/147, 183.
22. Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, 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, Inc., Pittsburgh PA, 1995.
23. a) M. J. Frisch, K. Raghavachari, J. A. Pople, W. J. Bouma, L. Radom, Chem. Phys. 1983, 75, 323.
24. -1, in excellent agreement with our calculations; see: Y. Xie, W.-D. Allen, Y. Yamaguchi, H. F. Schaefer III, J. Chem. Phys. 1996, 104. 7615.
25. S. Humbel, I. Demachy, P. C. Hiberty, Chem. Phys. Lett. 1995, 247, 126.
26. J. Hrüák, H. Friedrichs, H. Schwarz, H. Razafinjanahary, H. Chermette, J. Phys. Chem. 1996, 100, 100.
27. J. M. Van Doren, S. E. Barlow, C. H. DePuy, V. Bierbaum, J. Am. Chem. Soc. 1987, 109, 4412.
28. •+ can be estimated to be ca. 13 eV from the ionization energy of hydrogen peroxide (10.5 eV) and the calculated barrier height of ca. 2.5 eV.
29. P. Fournier, J. Appell, F. C. Fehsenfeld, J. Durup, J. Phys. 1972, B5, L58.
30. F. C. Fehsenfeld, J. Appell, P. Fournier, J. Durup, J. Phys. 1973, B6, L268.
31. J. C. Lorquet, B. Leyh-Nihant, F. W. McLafferty, Int. J. Mass Spectrom. Ion Processes 1990, 100, 465.
32. C. Wesdemiotis, R. Feng, E. R. Williams. F. W. McLafferty, Org. Mass Spectrom. 1986, 21, 689.
33. a) G. A. McGibbon, P. C. Burgers, J. K. Terlouw, Chem. Phys. Lett. 1994, 218, 499.
34. b) P. C. Burgers, G. A. McGibbon, J. K Terlouw, Chem. Phys. Lett. 1994, 224, 539.
35. c) G. A. McGibbon, P. C. Burgers, J. K. Terlouw, Int. J. Mass Spectrom. Ion Processes 1994, 136, 191.
36. R. Feng, C. Wesdemiotis, F. W. McLafferty, J. Am. Chem. Soc. 1987, 109, 6521.
37. J. N. Harvey, C. Heinemann, A. Fiedler, D. Schröder, H. Schwarz, Chem. Eur. J., 1996, 2, 1230.
38. M. L. Langford, D. P. Almeida, F. M. Harris, Int. J. Mass Spectrom. Ion Processes 1990, 98, 147.
39. G. Wagner, R. Zellner, Ber. Bunsenges. Phys. Chem. 1981, 85, 1122.
40. For economical reasons, the (d,f) expansion of the basis set was neglected in these computations.
41. -1 using the (d,f) expansion at CCSD(T)/6-311 + + G**(d,f).
42. G. Herzberg, Ann. Rev. Phys. Chem. 1987, 38, 27.
43. J. Simons, M. Gutowski, Chem. Rev. 1991, 91, 669.
44. Hydrogen peroxide also only shows continuous absorption in the UV/Vis spectrum once the dissociation threshold is reached, see: G. Herzberg, Molecular Spectra and Molecular Structure, Vol. III, Krieger, Malabar, 1991.
45. J. M. Pratt, T. I. Ridd, J. L. King, J. Chem. Soc. Chem. Commun. 1995, 2297.
46. M. Newcomb, M.-H. Le Tadic-Biadatti, D. L. Chestney, E. S. Roberts, P. F. Hollenberg, J. Am. Chem. Soc. 1995, 117, 12085.
47. For the conceivable role of aggregated oxenoids in oxidation processes, see: G. Boche, K. Möbus, K. Harms, J. C. W. Lorenz, M. Marsch, Chem. Eur. J. 1996, 2, 604 and references therein.