Low-energy (0.1 eV) electron attachment S-S bond cleavage assisted by coulomb stabilization

International Journal of Quantum Chemistry

Volumn 102, Issue 5 SPEC. ISS., 2005, Pages 838-846

  Sawicka, Agnieszka ^a,b   Berdys KOCHAŃSKA, Joanna ^a,b   Skurski, Piotr ^a,b   Simons, Jack ^a  

^a UNIVERSITY OF UTAH   (United States)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

Bond cleavage; Disulfide bridge; Electron attachment

Indexed keywords

AMINES; CHEMICAL BONDS; COMPLEXATION; ELECTRONIC STRUCTURE; KINETIC ENERGY; NEGATIVE IONS; PROTEINS; PROTONS;

BOND CLEAVAGE; DISULFIDE BRIDGE; ELECTRON ATTACHMENT; ELECTRON ENERGY;

ELECTRON ENERGY LEVELS;

EID: 17644414992     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20449     Document Type: Article

References (35)

1. Zubarev, R.; Kruger, N.; Fridriksson, E. K.; Lewis, M. A.; Horn, D. M.; Carpenter, B. K.; McLafferty, F. W. J Am Chem Soc 1999, 121, 2857-2862; Zubarev, R. A.; Horn, D. M.; Fridriksson, E. K.; Kelleher, N. L.; Kruger, N. A.; Lewis, M. A.; Carpenter, B. K.; McLafferty, F. W. Anal Chem 2000, 72, 563-573.
2. Zubarev, R.; Kruger, N.; Fridriksson, E. K.; Lewis, M. A.; Horn, D. M.; Carpenter, B. K.; McLafferty, F. W. J Am Chem Soc 1999, 121, 2857-2862; Zubarev, R. A.; Horn, D. M.; Fridriksson, E. K.; Kelleher, N. L.; Kruger, N. A.; Lewis, M. A.; Carpenter, B. K.; McLafferty, F. W. Anal Chem 2000, 72, 563-573.
3. Syrstad, E. A.; Turecek, F. J Phys Chem A105, 2001, 11144-1115; Turecek, F.; Syrstad, E. A. J Am Chem Soc 2003, 125, 3353-3369; Turecek, F.; Polasek, M.; Frank, A.; Sadilek, M. J Am Chem Soc 2000, 122, 2361-2370; Hudgins, R. R.; Håkansson, K.; Quinn, J. F.; Hendrickson, C. L.; Marshall, A. G. Proceedings of the 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, Florida, June 2-6, 2002.
4. Syrstad, E. A.; Turecek, F. J Phys Chem A105, 2001, 11144-1115; Turecek, F.; Syrstad, E. A. J Am Chem Soc 2003, 125, 3353-3369; Turecek, F.; Polasek, M.; Frank, A.; Sadilek, M. J Am Chem Soc 2000, 122, 2361-2370; Hudgins, R. R.; Håkansson, K.; Quinn, J. F.; Hendrickson, C. L.; Marshall, A. G. Proceedings of the 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, Florida, June 2-6, 2002.
5. Syrstad, E. A.; Turecek, F. J Phys Chem A105, 2001, 11144-1115; Turecek, F.; Syrstad, E. A. J Am Chem Soc 2003, 125, 3353-3369; Turecek, F.; Polasek, M.; Frank, A.; Sadilek, M. J Am Chem Soc 2000, 122, 2361-2370; Hudgins, R. R.; Håkansson, K.; Quinn, J. F.; Hendrickson, C. L.; Marshall, A. G. Proceedings of the 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, Florida, June 2-6, 2002.
6. Syrstad, E. A.; Turecek, F. J Phys Chem A105, 2001, 11144-1115; Turecek, F.; Syrstad, E. A. J Am Chem Soc 2003, 125, 3353-3369; Turecek, F.; Polasek, M.; Frank, A.; Sadilek, M. J Am Chem Soc 2000, 122, 2361-2370; Hudgins, R. R.; Håkansson, K.; Quinn, J. F.; Hendrickson, C. L.; Marshall, A. G. Proceedings of the 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, Florida, June 2-6, 2002.
7. Kruger, N. A.; Zubarev, R. A.; Carpenter, B. K.; Kelleher, N. L.; Horn, D. M.; McLafferty, F. W. Inter J Mass Spectrosc 1999, 182/183, 1-5.
8. Sawicka, A.; Skurski, P.; Hudgins, R. R.; Simons, J. J Phys Chem B107, 2003, 13505-13511.
9. Dezarnaud-Dandine, C.; Bournel, F.; Tronc, M.; Jones, D.; Modelli, A. J Phys B At Mol Opt Phys 1998, 31, L497-L501; Modelli, A.; Jones, D.; Distefano, G.; Tronc, M. Chem Phys Lett 1991, 181, 361-366.
10. Dezarnaud-Dandine, C.; Bournel, F.; Tronc, M.; Jones, D.; Modelli, A. J Phys B At Mol Opt Phys 1998, 31, L497-L501; Modelli, A.; Jones, D.; Distefano, G.; Tronc, M. Chem Phys Lett 1991, 181, 361-366.
11. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6796.
12. Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874; Skurski, P.; Gutowski, M.; Simons, J. Int J Quantum Chem 2000, 80, 1024-1038.
13. Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874; Skurski, P.; Gutowski, M.; Simons, J. Int J Quantum Chem 2000, 80, 1024-1038.
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision A.1; Gaussian: Pittsburgh, 2003.
15. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
16. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
17. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
18. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
19. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
20. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
21. Gutowski, M.; Taylor, H.; Hernandez, R.; Simons, J. J Phys Chem 1988, 92, 6179-6182; Gutowski, M.; Simons, J. J Chem Phys 1990, 93, 3874-3880; Simons, J.; Gutowski, M. Chem Rev 1991, 91, 669-677; Boldyrev, A. I.; Simons, J. J Chem Phys 1992, 97, 6621-6627; Boldyrev, A. I.; Simons, J. J Phys Chem 1992, 96, 8840-8843; Boldyrev, A. I.; Simons, J. J Phys Chem A 1999, 103, 3575-3580; Ketvirtis, A.; Simons, J. J Phys Chem 1999, 103, 6552-6563.
22. Raynor, S.; Herschbach, D. R. J Phys Chem 1982, 86, 3592; Gelene, G. I.; Cleary, D. A.; Porter, R. J Chem Phys 1982, 11, 3311.
23. Raynor, S.; Herschbach, D. R. J Phys Chem 1982, 86, 3592; Gelene, G. I.; Cleary, D. A.; Porter, R. J Chem Phys 1982, 11, 3311.
24. Turecek, F.; Polasek, M.; Frank, A. J.; Sadilek, M. J Am Chem Soc 2000.
25. 2.
26. -1.
27. It is obvious that the potential is attractive near the positive site of the cation. That it is also attractive near the S-S antibonding orbital can be inferred from the fact that the σ* electronic state of the neutral as shown in Figure 5 lies below the energy of the cation in regions of S-S bond lengths near the cation's equilibrium geometry.
28. Vejby-Christensen, L.; Andersen, L. H.; Heber, O.; Kella, D.; Pedersen, H. B.; Schmidt, H. T.; Zajfman, D. Astrophys J 1997, 483, 531-540.
29. We choose this electron energy because it is characteristic of the low-energy electron capture dissociation experiments to which we are trying to relate.
30. 3 chain.
31. + chain moves and can be larger if the chain is folded toward the SS group and can be smaller for longer chain lengths.
32. -1/2. So, for electrons having kinetic energy in the 0.1-eV range, as we are considering here, the cross section is expected to be somewhat larger than that stated here.
33. -1/2. So, for electrons having kinetic energy in the 0.1-eV range, as we are considering here, the cross section is expected to be somewhat larger than that stated here.
34. Pearl, D. M.; Burrow, P. D.; Nash, J. J.; Morrison, H.; Nachtigalova, D.; Jordan, K. D. J Phys Chem 1999, 99, 12379-12381.
35. Wigner, E. P. Phys Rev 1948, 73, 1002.