Reactive scattering of 1-5 eV O- in films of tetrahydrofuran

Journal of Physical Chemistry B

Volumn 108, Issue 41, 2004, Pages 16303-16312

  Huels, Michael A ^a   Parenteau, Luc ^a   Sanche, Léon ^a,b  

^a UNIVERSITY OF SHERBROOKE   (Canada)

^b Can Res Chair in the Radiat Sci

Author keywords

[No Author keywords available]

Indexed keywords

CONTAMINATION; DESORPTION; DNA; HYDROGEN; IONIZATION; IONIZING RADIATION; MOLECULAR DYNAMICS; OXIDATION; RADIOLYSIS; RESONANCE; THIN FILMS;

DISSOCIATIVE ELECTRON ATTACHMENT (DEA); FRAGMENTATION; REACTIVE SCATTERING; SECONDARY ELECTRONS (SE);

FURAN RESINS;

EID: 7044241263     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047385i     Document Type: Article

References (98)

1. ICRU Report 31; International Commission on Radiation Units and Measurements: Washington, DC, 1979. ICRU Report 55; International Commission on Radiation Units and Measurements: Washington, DC, 1995.
2. ICRU Report 31; International Commission on Radiation Units and Measurements: Washington, DC, 1979. ICRU Report 55; International Commission on Radiation Units and Measurements: Washington, DC, 1995.
3. Pimblott, S. M.; LaVerne, J. A. In Radiation Damage in DNA: Structure/Function Relationships at Early Times; Fuciarelli, A. F., Zimbrick, J. D., Eds.; Battelle Press: Columbus OH, 1995; Chapter 1. LaVerne, J. A.; Pimblott, S. M. Radiat. Res. 1995, 141, 208.
4. Pimblott, S. M.; LaVerne, J. A. In Radiation Damage in DNA: Structure/Function Relationships at Early Times; Fuciarelli, A. F., Zimbrick, J. D., Eds.; Battelle Press: Columbus OH, 1995; Chapter 1. LaVerne, J. A.; Pimblott, S. M. Radiat. Res. 1995, 141, 208.
5. Cobut, V.; Frongillo, Y.; Patau, J. P.; Goulet, T.; Fraser, M.-J.; Jay-Gerin, J.-P. Radiat. Phys. Chem. 1998, 51, 229.
6. For reviews see: Electron-Molecule Interactions and Their Applications; Christophorou, L. G., Ed.; Academic Press: Orlando, FL, 1984; Vol. 1. Sanche, L. Scanning Microsc. 1995, 9, 619.
7. For reviews see: Electron-Molecule Interactions and Their Applications; Christophorou, L. G., Ed.; Academic Press: Orlando, FL, 1984; Vol. 1. Sanche, L. Scanning Microsc. 1995, 9, 619.
8. Even in experiments on "dry" DNA films, the minimum water content amounted to about 2.5 water molecules per base pair; see, for example: Swarts, S. G.; Sevilla, M. D.; Becker, D.; Tokar, C. J.; Wheeler, K. T. Radiat. Res. 1992, 129, 333. Furthermore, in cells, hydrated DNA is impacted in the nucleosome together with proteins; thus, water and amino acids should also be considered to be fundamental components (or subunits) of realistic cellular DNA.
9. (a) Antic, D.; Parenteau, L.; Lepage, M.; Sanche, L. J. Phys. Chem. B 1999, 103, 6611.
10. (b) Antic, D.; Parenteau, L.; Lepage, M.; Sanche, L. J. Phys. Chem. B 2000, 104, 4711.
11. Huels, M. A.; Hahndorf, I.; Illenberger, E.; Sanche, L. J. Chem. Phys. 1998, 108, 1309.
12. Hervé du Penhoat, M.-A.; Huels, M. A.; Cloutier, P.; Jay-Gerin, J.-P.; Sanche, L. J. Chem. Phys. 2001, 114, 5755.
13. Abdoul-Carime, H.; Cloutier, P.; Sanche, L. Radiat. Res. 2001, 155, 625.
14. Abouaf, R.; Pommier, J.; Dunet, H. Int. J. Mass Spectom. 2003, 226, 397.
15. Hanel, G.; et al. Phys. Rev. Lett. 2003, 90, 188104-1.
16. Rowntree, P.; Parenteau, L.; Sanche, L. J. Chem. Phys. 1991, 94, 8570.
17. Gohlke, S.; Rosa, A.; Illenberger, E.; Brüning, F.; Huels, M. A. J. Chem. Phys. 2002, 116, 10164.
18. (a) Abdoul-Carime, H.; Cecchini, S.; Sanche, L. Radiat. Res. 2002, 158, 23.
19. (b) Abdoul-Carime, H.; Sanche, L. Radiat. Res. 2003, 160, 86.
20. (a) Dugal, P.-C.; Huels, M. A.; Sanche, L. Radiat. Res. 1999, 151, 325.
21. (b) Abdoul-Carime, H.; Dugal, P.-C.; Sanche, L. Radiat. Res. 2000, 153, 23.
22. Dugal, P.-C.; Abdoul-Carime, H.; Sanche, L. J. Phys. Chem. B 2000, 104, 5610.
23. Pan, X.; Cloutier, P.; Hunting, D.; Sanche, L. Phys. Rev. Lett. 2003, 90, 208102-1.
24. (a) Boudaïffa, B.; Cloutier, P.; Hunting, D.; Huels, M. A.; Sanche, L. Science 2000, 287, 1658.
25. (b) Huels, M. A.; Boudaiffa, B.; Cloutier, P.; Hunting, D.; Sanche, L. J. Am. Chem. Soc. 2003, 125, 4467.
26. Caron, L. G.; Sanche, L. Phys. Rev. Lett. 2003, 91, 113201-1.
27. The lowest IPs of DNA components are found near 8 eV for guanine (Sevilla, M. D.; Besler, B.; Colson, A.-O. J. Phys. Chem. 1995, 99, 1060), 6.5 eV for a stacked GC base pair, 5.7 eV for a fully "solvated" GC base pair (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 13852), and 10-11 eV for B and Z sugar-phosphate backbone fragments (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 8092). Thus, the a priori minimum energy for two ionizations to occur on a fully solvated GC pair would be 2 × 5.7 eV; since delocalization of the two holes on the base pair may not necessarily lead to a double strand break, i.e., two SSBs on opposing phosphate-sugar backbones, the minimum energy for two ionizations (SSBs) on opposing backbones would be more near 2 × 10 eV.
28. The lowest IPs of DNA components are found near 8 eV for guanine (Sevilla, M. D.; Besler, B.; Colson, A.-O. J. Phys. Chem. 1995, 99, 1060), 6.5 eV for a stacked GC base pair, 5.7 eV for a fully "solvated" GC base pair (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 13852), and 10-11 eV for B and Z sugar-phosphate backbone fragments (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 8092). Thus, the a priori minimum energy for two ionizations to occur on a fully solvated GC pair would be 2 × 5.7 eV; since delocalization of the two holes on the base pair may not necessarily lead to a double strand break, i.e., two SSBs on opposing phosphate-sugar backbones, the minimum energy for two ionizations (SSBs) on opposing backbones would be more near 2 × 10 eV.
29. The lowest IPs of DNA components are found near 8 eV for guanine (Sevilla, M. D.; Besler, B.; Colson, A.-O. J. Phys. Chem. 1995, 99, 1060), 6.5 eV for a stacked GC base pair, 5.7 eV for a fully "solvated" GC base pair (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 13852), and 10-11 eV for B and Z sugar-phosphate backbone fragments (Colson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 8092). Thus, the a priori minimum energy for two ionizations to occur on a fully solvated GC pair would be 2 × 5.7 eV; since delocalization of the two holes on the base pair may not necessarily lead to a double strand break, i.e., two SSBs on opposing phosphate-sugar backbones, the minimum energy for two ionizations (SSBs) on opposing backbones would be more near 2 × 10 eV.
30. Sanche, L.; Parenteau, L. J. Chem. Phys. 1990, 93, 7476.
31. For reviews see: (a) Massey, H. S. W. Negative Ions, Cambridge Monographs on Physics; Woolfson, M. M., Ziman, J. M., Eds.; Cambridge University Press: Cambridge, UK, 1976; Chapters 12-15.
32. (b) Gas-Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; Vol. 1.
33. Champion, R. L.; Doverspike, L. D. In Electron-Molecule Interactions and Their Applications; Christophorou, L. G., Ed.; Academic Press: Orlando, FL, 1984; Vol. 1, Chapter 7, and references therein.
34. Sanche, L.; Parenteau, L. Phys. Rev. Lett. 1987, 59, 136.
35. Bass, A. D.; Parenteau, L.; Huels, M. A.; Sanche, L. J. Chem. Phys. 1998, 109, 8635.
36. Huels, M. A.; Parenteau, L.; Sanche, L. Chem. Phys. Lett. 1997, 279, 223.
37. Azria, R.; Parenteau, L.; Sanche, L. Chem. Phys. Lett. 1990, 171, 229.
38. Kimmel, G. A.; Orlando, T. M.; Vézina, C.; Sanche, L. J. Chem. Phys. 1994, 101, 3282.
39. Cobut, V.; Jay-Gerin, J.-P.; Frongillo, Y.; Patau, J. P. Radiat. Phys. Chem. 1996, 47, 247.
40. Akbulut, M.; Sack, N. J.; Madey, T. Surf. Sci. Rep. 1997, 28, 177.
41. (a) Huels, M. A.; Parenteau, L.; Michaud, M.; Sanche, L. Phys. Rev. A 1995, 51, 337.
42. (b) Huels, M. A.; Parenteau, L.; Sanche, L. Phys. Rev. B 1995, 52, 11, 343.
43. Azria, R.; LeCoat, Y.; Ziesel, J. P.; Guillotin, J. P.; Mharzi, B.; Tronc, M. Chem. Phys. Lett. 1994, 220, 417.
44. Azria, R.; Parenteau, L.; Sanche, L. Phys. Rev. Lett. 1987, 59, 638.
45. von Sonntag, C. The Chemical Basis for Radiation Biology; Taylor and Francis: London, UK, 1987.
46. 03d, with maxima near 6.6, 7.2, and 7.8 eV, respectively; the excited state at 6.6 eV may also contain a valence excitation. See: (a) Bremner, L. J.; Curtis, M. G.; Walker, I. C. J. Chem. Soc., Faraday Trans. 1991, 87, 1049-1055.
47. (b) Tam, W.-C.; Brion, C. E. J. Electron Spectrosc. Relat. Phenom. 1974, 3, 263-279.
48. Huels, M. A.; Parenteau, L.; Sanche, L. J. Chem. Phys. 1994, 100, 3940.
49. Gaubert, C.; Baudoing, R.; Gauthier, Y.; Michaud, M.; Sanche. L. Appl. Surf. Sci. 1986, 25, 195.
50. Sanche, L. J. Chem. Phys. 1979, 71, 4860.
51. Sanche, L.; Deschêne, M. Phys. Rev. Lett. 1988, 61, 2096.
52. Sanche, L. Phys. Rev. Lett. 1984, 53, 1638.
53. + gas-phase selection rule is attributed to the breaking of the cylindrical symmetry of the molecular wave function by adjacent molecules in the condensed films. See ref 29c.
54. - signal above 11 eV (top curve in Figure 2a) is attributed to EEL followed by DEA.
55. Sanche, L.; Bass, A. D.; Ayotte, P.; Fabrikant, I. I. Phys. Rev. Lett. 1995, 75, 3568 and references therein.
56. Hedhili, M. N.; Parenteau, L.; Huels, M. A.; Azria, R.; Tronc, M.; Sanche, L. J. Chem. Phys. 1997, 107, 7577.
57. See: Bass, A. D.; Parenteau, L.; Weik, F.; Sanche, L. J. Chem. Phys. 2001, 115, 4811 and references therein.
58. 2, and other extrinsic film effects on DEA and DD, discussed elsewhere: Huels, M. A.; Parenteau, L.; Sanche, L. J. Chem. Phys. 1994, 100, 3940.
59. See: Huq, M. S.; Doverspike, L. D.; Champion, R. L. Phys. Rev. 1983, A27, 785 and references therein.
60. Ramond, T. M.; et al. J. Phys. Chem. 2002, 106, 9641.
61. Comer, J.; Schulz, G. L. Phys. Rev. 1974, A10, 2100.
62. Parkes, D. A. J. Chem. Soc., Faraday Trans. 1972, 168, 613.
63. Lindinger, W.; Albritton, D. L.; Fehsenfeld, F. C.; Fergusson, E. E. J. Chem. Phys. 1975, 63, 3238.
64. See, e.g.: (a) Bohme, D. K.; Young, L. B. J. Am. Chem. Soc. 1970, 92, 3301.
65. (b) Bohme, D. K.; Fehsenfeld, F. C. Can. J. Chem. 1969, 47, 2717.
66. Albritton, D. L. At. Data Nucl. Data Tables 1978, 22, 1.
67. 0) used here are found in: (a) Yu-Ran, L. Handbook of Bond Dissociation Energies in Organic Compounds; CRC Press: Boca Raton, FL, 2003.
68. (b) Lide, D. R.; Handbook of Chemistry and Physics, 82nd ed.; CRC Press: Boca Raton, FL, 2001.
69. Vollhardt, K. P. C.; Schore, N. E. Organic Chemistry - Structure and Function, 3rd ed.; W. H. Freeman and Co.: New York, 2000.
70. Herzberg, G. Molecular Spectra and Molecular Structure, 2nd ed.; Van Nostrand Reinhold Co.: New York, 1950.
71. All election affinities (EA) are from: Janousek, B. K.; Brauman, J. I. Electron Affinities. In Gas-Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; Vol. 2, Chapter 10.
72. Estimated using free web-access software: Gasteiger, J. Parameter Estimation for the Treatment of Reactivity Applications (PETRA); Universität Erlangen: Erlangen, Germany (http://www2.chemie.uni-erlangen.de/services/petra/index.html). This software allows parameter estimation of various molecular properties, including bond energies and polarizabilities, for many small organic compounds (but not small inorganic species), with reasonable accuracy; however, here they are only used to estimate trends in bond energies, and bond or charge rearrangements due to atom abstraction or replacement, rather than to provide precise values.
73. For reactions 4 and 5, concerted bond rearrangements in the THF-alkoxyl or THF-lactone may lower these endothermicities, e.g., THF-alkoxyl formation at α-C1 may be associated with reductions in bond energies between α-C1 and β-C2, α-C1 and the adjacent O heteroatom, and α-C1 and H (estimated trends using PETRA, ref 51).
74. Dizdaroglu, M.; Schulte-Frohlinde, D.; von Sonntag, C. Z. Naturforsch., C 1975, 30, 826.
75. Dizdaroglu, M.; Schulte-Frohlinde, D.; von Sonntag, C. Int. J. Radiat. Biol. 1977, 32, 481.
76. E.g., see: (a) Hickel, B.; Sehsted, K. J. Phys. Chem. 1991, 95, 744.
77. (b) Matheson, M. S.; Rabani, J. J. Phys. Chem. 1965, 69, 1324.
78. - + aniline: (a) Qin, L.; Tripathi, G. N. R.; Schuler, R. H. Kosmophys. 1985, 40A, 1026.
79. (b) Neta, P.; Schuler, R. H. Radiat. Res. 1975, 64, 233.
80. - + cytosine:
81. Hissung, A.; von Sonntag, C. Z. Naturforsch., B 1978, 33B, 321.
82. - + 3-methyl-pyridine).
83. - + cyclopentene).
84. - + allylbenzene).
85. - reactions leading to H abstraction or AED, see data compilations at the University of Notre Dame, IN, available at http://www.rcdc.nd.edu.
86. See, e.g.: Huq, M. S.; Scott, D.; Champion, R. L.; Doverspike, L. D. J. Chem. Phys. 1985, 82, 3118.
87. - + THF collisions in the films.
88. p of the surrounding medium. This is different from DEA (neutral to anion state transition - see ref 29a,b) or AED (anion to neutral state transition).
89. 2 may occur for about the first ML of THF, based on previous studies of ion scattering in physisorbed films (refs 28 and 23), and physisorption kinetics considerations (Hudson, J. B. Surface Science: An Introduction; Butterworth-Heinemann: Stoneham, MA, 1992).
90. 3.
91. Mozejko, P.; Parenteau, L.; Sanche, P. To be submitted for publication).
92. Eliot, A. J.; McCracken, D. R. Radiat. Phys. Chem. 1989, 33, 69.
93. Dey, G. R.; Naik, D. B.; Kishore, K.; Moorthy, P. N. Radiat. Phys. Chem. 1994, 43, 481.
94. See, e.g.: (a) Knapp-Pogozelski, W.; Tullius, D. Chem. Rev. 1998, 98, 1089.
95. (b) Balasubramanian, B.; Knapp-Pogozelski, W.; Tullius, D. Proc. Natl. Acad. Sci. 1998, 95, 9738.
96. Hashimoto, M.; Greenberg, M. M.; Kow, Y. W.; Hwang, J.-T.; Cunningham, R. P. J. Am. Chem. Soc. 2001, 123, 3161.
97. Roupioz, Y.; Lhomme, J.; Kotera, M. J. Am. Chem. Soc. 2002, 124, 9129.
98. (e) Collins, C.; Awada, M. M.; Zhou, X.; Dedon, P. C. Chem. Res. Toxicol. 2003, 16, 1560.