Electron magnetic resonance and density functional theory study of room temperature X-irradiated β- D -fructose single crystals

Journal of Physical Chemistry A

Volumn 114, Issue 47, 2010, Pages 12417-12426

  Tarpan, Mihaela Adeluta ^a   Pauwels, Ewald ^a   Vrielinck, Henk ^a   Waroquier, Michel ^a   Callens, Freddy ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR VARIATION; CARBON-CENTERED RADICALS; CARBONYL GROUPS; CRYSTALLOGRAPHIC PLANE; D-FRUCTOSE; ELECTRON MAGNETIC RESONANCE; ELECTRON NUCLEAR DOUBLE RESONANCE; ELECTRON PARAMAGNETIC RESONANCE; HYPERFINE INTERACTIONS; PERIODIC DENSITY FUNCTIONAL THEORY; RADICAL FORMATION; RADICAL SPECIES; ROOM TEMPERATURE; STRUCTURAL IDENTIFICATION;

CARBONYLATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE SPECTROSCOPY; FREE RADICALS; FRUCTOSE; PARAMAGNETIC RESONANCE; RESONANCE; TENSORS;

SINGLE CRYSTALS;

EID: 78649606912     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp107777v     Document Type: Article

References (50)

1. Nakajima, T.; Otsuki, T.; Hara, H.; Nishiwaki, Y.; Matsuoka, M. Radiat. Prot. Dosim. 1990, 34, 303-306
2. Yordanov, N. D.; Georgieva, E. Spectrochim. Acta A 2004, 60, 1307-1314
3. Madden, K. P.; Bernhard, W. A. J. Phys. Chem. 1979, 83 (20) 2643-2649
4. Madden, K. P.; Bernhard, W. A. J. Phys. Chem. 1980, 84 (13) 1712-1717
5. Vanhaelewyn, G.; Sadlo, J.; Callens, F.; Mondelaers, W.; De Frenne, D.; Matthys, P. Appl. Radiat. Isot. 2000, 52, 1221-1227
6. Sagstuen, E.; Lund, A.; Awadelkarim, o.; Lindgren, M.; Westerling, J. J. Phys. Chem. 1986, 90 (22) 5584-5588
7. De Cooman, H.; Pauwels, E.; Vrielinck, H.; Dimitrova, A.; Yordanov, N.; Sagstuen, E.; Waroquier, M.; Callens, F. Spectrochim. Acta A 2008, 69, 1372-1383
8. De Cooman, H.; Pauwels, E.; Vrielinck, H.; Sagstuen, E.; Callens, F.; Waroquier, M. J. Phys. Chem. B 2008, 112, 7298-7307
9. De Cooman, H.; Pauwels, E.; Vrielinck, H.; Sagstuen, E.; Van Doorslaer, S.; Callens, F.; Waroquier, M. Phys. Chem. Chem. Phys. 2009, 11, 1105-1114
10. Vanhaelewyn, G.; Jansen, B.; Pauwels, E.; Sagstuen, E.; Waroquier, M.; Callens, F. J. Phys. Chem. A 2004, 108, 3308-3314
11. Box, H. C.; Budzinski, E. E.; Freund, H. G. J. Chem. Phys. 1990, 121, 262-266
12. Samskog, P. O.; Lund, A.; Nilsson, G.; Symons, M. C. R. J. Ghem. Phys. 1980, 73, 4862-4866
13. Samskog, P. O.; Kispert, L. D.; Lund, A. J. Ghem. Phys. 1983, 79, 635-638
14. Samskog, P. O.; Lund, A. Chem. Phys. Lett. 1980, 75, 525-527
15. Sagstuen, E.; Lindgren, M.; Lund, A. Radiat. Res. 1991, 128, 235-242
16. Sevilla, M. D.; Becker, D. ESR Studies of Radiation Damage to DNA and Related Biomolecules. Electron Paramagnetic Resonance; Series: Specialist Periodical Reports; The Royal Society of Chemistry: Cambridge, UK, 2004; Vol. 19, Chapter 6.
17. Tarpan, M.; Sagstuen, E.; Pauwels, E.; Vrielinck, H.; Waroquier, M.; Callens, F. J. Phys. Chem. A 2008, 112, 3898-3905
18. Vanhaelewyn, G. C. A. M.; Pauwels, E.; Callens, F. J.; Waroquier, M.; Sagstuen, E.; Matthys, P. J. Phys. Chem. A 2006, 110, 2147-2156
19. Vanhaelewyn, G. C. A. M.; Lahorte, P. G. A.; De Proft, F. J. A.; Geerlings, P. F. C.; Mondelaers, W. K. P. G.; Callens, F. J. Phys. Chem. Chem. Phys. 2001, 3 (9) 1729-1735
20. Pauwels, E.; Lahorte, P.; Vanhaelewyn, G.; Callens, F.; De Proft, F.; Geerlings, P.; Waroquier, M. J. Phys. Chem. A 2002, 106, 12340-12348
21. Pauwels, E.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2004, 108, 11321-11332
22. Tarpan, M. A.; Vrielinck, H.; De Cooman, H.; Callens, F. J. Phys. Chem. A 2009, 113, 7994-8000
23. Pauwels, E.; Declerck, R.; Van Speybroeck, V.; Waroquier, M. Radiat. Res. 2008, 169, 8-18
24. De Cooman, H.; Vanhaelewyn, G.; Pauwels, E.; Sagstuen, E.; Waroquier, M.; Callens, F. J. Phys. Chem. B 2008, 112, 15045-15053
25. Pauwels, E.; De Cooman, H.; Vanhaelewyn, G.; Sagstuen, E.; Callens, F.; Waroquier, M. J. Phys. Chem. B 2008, 112, 15054-15063
26. Pauwels, E.; De Cooman, H.; Waroquier, M.; Hole, E. O.; Sagstuen, E. Phys. Chem. Chem. Phys. 2010, 10.1039/C004380J
27. Kanters, J. A.; Roelofsen, G.; Alblas, B. P.; Meinders, I. Acta Crystallogr. B 1977, 33, 665-672
28. Takagi, S.; Jeffrey, G. A. Acta Crystallogr. B 1997, 33, 3510-3515
29. Nelson, W. H. J. Magn. Reson. 1980, 38, 71-76
30. Stoll, S.; Schweiger, A. J. Magn. Reson. 2006, 178, 42-55
31. Schonland, D. S. Proc. Phys. Soc. London 1959, 73, 788-792
32. Vrielinck, H.; De Cooman, H.; Tarpan, M. A.; Sagstuen, E.; Waroquier, M.; Callens, F. J. Magn. Reson. 2008, 195, 196-205
33. http://cp2k.berlios.de.
34. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
35. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
36. Lippert, G.; Hutter, J.; Parrinello, M. Mol. Phys. 1997, 92, 477-487
37. Vandevondele, J.; Hutter, J. J. Chem. Phys. 2007, 127, 9-18
38. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710
39. Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641-3662
40. Declerck, R.; Pauwels, E.; Van Speybroeck, V.; Waroquier, M. Phys. Rev. B 2006, 74, 8-18
41. Weber, V.; Iannuzzi, M.; Giani, S.; Hutter, J.; Declerck, R.; Waroquier, M. J. Chem. Phys. 2009, 131, 11-22
42. Krack, M.; Parrinello, M. Phys. Chem. Chem. Phys. 2000, 2, 2105-2112
43. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem.-Rev. Can. Chim. 1992, 70, 560-571
44. Dizdaroglu, M.; Leitich, J.; Von Sonntag, C. Carbohydr. Res. 1976, 47, 15-23
45. Abagyan, G. V.; Apresyan, A. S. High Energy Chem. 2004, 38, 369-372
46. McConnell, H. M. J. Chem. Phys. 1956, 24, 764-766
47. Heller, C.; McConnell, H. M. J. Chem. Phys. 1960, 32, 1535-1540
48. Erling, P. A.; Nelson, W. H. J. Phys. Chem. 2004, 108, 7591-7595
49. Bernhard, W. A. Adv. Radiat. Biol. 1981, 9, 199-280
50. Bernhard, W. A. J. Chem. Phys. 1984, 81, 5928-5936