Impact of ketone and amino on the inner shell of guanine

Journal of Synchrotron Radiation

Volumn 16, Issue 4, 2009, Pages 545-552

  Zhu, Quan ^a,b   Wang, Feng ^a   Ivanova, Elena ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Chemical shift; Condensed Fukui function; Guanine model molecules; Hirshfeld charge; Inner shell ionization spectra

Indexed keywords

2-AMINOPURINE; A-DENSITY; AMINO MOIETY; CONDENSED FUKUI FUNCTION; GUANINE MODEL MOLECULES; HIRSHFELD CHARGE; INNER SHELL; INNER-SHELL IONIZATION SPECTRA; LINEAR CORRELATION;

AMINATION; AMINES; ATOMIC SPECTROSCOPY; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; FUNCTIONAL GROUPS; IONIZATION; KETONES; MOLECULAR VIBRATIONS; MOLECULES; SHELLS (STRUCTURES);

POSITIVE IONS;

2 AMINOPURINE; DNA; GUANINE; HYPOXANTHINE; PURINE; PURINE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; PHOTOCHEMISTRY; QUANTUM THEORY; RADIATION EXPOSURE; STRUCTURE ACTIVITY RELATION; SYNCHROTRON;

2-AMINOPURINE; DNA; GUANINE; HYPOXANTHINE; MODELS, CHEMICAL; MODELS, MOLECULAR; PHOTOCHEMICAL PROCESSES; PURINES; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; SYNCHROTRONS;

EID: 67651177510     PISSN: 09090495     EISSN: 16005775     Source Type: Journal    
DOI: 10.1107/S0909049509017063     Document Type: Article

References (60)

1. Arulmozhiraja, S. & Kolandaivel, P. (1997). Mol. Phys. 90, 55-62.
2. Ayers, P. W., Proft, F. De., Borgoo, A. & Geerlings, P. (2007). J. Chem. Phys. 126, 224107.
3. Baerends, E. J. et al. (2006). ADF2006.01. SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
4. Cai, Z., Cloutier, P., Hunting, D. & Sanche, L. (2005). J. Phys. Chem. B, 109, 4796-4800.
5. Cai, Z., Dextraze, M. E., Cloutier, P., Hunting, D. & Sanche, L. (2006). J. Chem. Phys. 124, 024705.
6. Cauet, E., Dehareng, D. & Lievin, J. (2006). J. Phys. Chem. A, 110, 9200-9211.
7. Choi, M. Y. & Miller, R. E. (2006). J. Am. Chem. Soc. 128, 7320-7328.
8. Chong, D. P. (1995). J. Chem. Phys. 103, 1842-1845.
9. Chong, D. P., Lenthe, E., van Gisbergen, S. J. A. & Baerends, E. J. (2004). J. Comput. Chem. 25, 1030-1036.
10. Downton, M. T. & Wang, F. (2006). Mol. Simulat. 32, 667-673.
11. Dreuw, A. (2006). Chem. Phys. Chem. 7, 2259-2274.
12. Fayard, B. et al. (2002). Radiat. Res. 157, 128-140.
13. Frisch, M. J. et al. (2004). Gaussian03, revision D.01. Gaussian Inc., Wallingford, CT, USA.
14. Fujii, K., Akamatsu, K., Muramatsu, Y. & Yokoya, A. (2003). Nucl. Instrum. Methods Phys. Res. B, 199, 249-254.
15. Fujii, K., Akamatsu, K. & Tokoya, A. (2004). J. Phys. Chem. B, 108, 8031-8035.
16. Furukawa, M., Yamada, T., Katano, S., Kawai, M., Ogasawara, H. & Nilsson, A. (2007). Surf. Sci. 601, 5433-5440.
17. Gobert, F. N., Lamoureux, M., Herve du Penhoat, M. A., Ricoul, M., Boissiere, A., Touati, A., Abel, F., Politis, M. F., Fayard, B., Guigner, J. M., Martins, L., Testard, I., Sabatier, L. & Chetioui, A. (2004). Int. J. Radiat. Biol. 80, 135-145.
18. Hirshfeld, F. L. (1977). Theor. Chim. Acta, 44, 129-138.
19. Hobza, P. & Sponer, J. (1999). Chem. Rev. 99, 3247-3276.
20. Huels, M. A., Boudaiffa, B., Cloutier, P., Hunting, D. & Sanche, L. (2003). J. Am. Chem. Soc. 125, 4467-4477.
21. Jones, D. B., Wang, F., Brunger, M. J. & Winkler, D. A. (2006). Biophys. Chem. 121, 105-120.
22. Kastner, M. E., Coffey, K. F., Clarke, M. J., Edmonds, S. E. & Eriks, K. (1981). J. Am. Chem. Soc. 103, 5747-5752.
23. Kent, C. R. H., Edwards, S. M. & McMillan, T. J. (1993). Int. J. Radiat. Biol. 63, 1-5.
24. Kumar, A., Mishra, P. C. & Suhai, S. (2006). J. Phys. Chem. A, 110, 7719-7727.
25. Leeuwen, R. van & Baerends, E. J. (1994). Phys. Rev. A, 49, 2421-2431.
26. Loos, P. F. & Assfeld, X. (2007). Int. J. Quant. Chem. 107, 2243-2252.
27. Magulick, J., Beerbom, M. M. & Schlaf, R. (2006). J. Phys. Chem. B, 110, 15973-15981.
28. Mennucci, B., Toniolo, A. & Tomasi, J. (2001). J. Phys. Chem. A, 105, 7126-7134.
29. Mishra, S. K., Shukla, M. K. & Mishra, P. C. (2000). Spectrochim. Acta A, 56, 1355-1384.
30. Nakata, A., Imamura, Y., Otsuka, T. & Nakai, H. (2006). J. Chem. Phys. 124, 094105.
31. Parr, R. G. & Yang, W. (1984). J. Am. Chem. Soc. 106, 4049-4050.
32. Peeling, J., Hruska, F. E. & McIntyre, N. S. (1978a). Can. J. Chem. 56, 1555-1561.
33. Peeling, J., Hruska, F. E., McKinnon, D. M., Chauhan, M. S. & McIntyre, N. S. (1978b). Can. J. Chem. 56, 2405-2411.
34. Plekan, O., Feyer, V., Richter, R., Coreno, M., de Simone, M., Prince, K. C., Trofimov, A. B., Gromov, E. V., Zaytseva, I. L. & Schirmer, J. (2008). Chem. Phys. 347, 360-375.
35. Plekan, O., Feyer, V., Richter, R., Coreno, M., Valla-llosera, G., Prince, K. C., Trofimov, A. B., Zaytseva, I. L., Moskovskaya, T. E., Gromov, E. V. & Schirmer, J. (2009). J. Phys. Chem. A. Submitted. 00 Powis, I., Rennie, E. E., Hergenhahn, U., Kugeler, O. & Bussy-Socrate, R. (2003). J. Phys. Chem. A, 107, 25-34.
36. Proft, F. D., Van Alsenoy, C., Peeters, A., Langenaeker, W. & Geerlings, P. (2002). J. Comput. Chem. 23, 1198-1209.
37. Ptasinska, S., Stypczynska, A., Nixon, T., Mason, N. J., Klyachko, D. V. & Sanche, L. (2008). J. Chem. Phys. 129, 065102.
38. Sablon, N., De Proft, F., Ayers, P. W. & Geerlings, P. (2007). J. Chem. Phys. 126, 224108.
39. Saha, S., Wang, F., MacNaughton, J. B., Moewes, A. & Chong, D. P. (2008). J. Synchrotron Rad. 15, 151-157.
40. Seifert, S., Gavrila, G. N., Zahn, D. R. T. & Braun, W. (2007). Surf. Sci. 601, 2291-2296.
41. Shukla, M. K. & Leszczynski, J. (2000). J. Mol. Struct. 529, 99-112.
42. Shukla, M. K. & Leszczynski, J. (2007). J. Biomol. Struct. Dynam. 25, 93-118.
43. Sowers, L. C., Fazakerley, G. V., Eritja, R., Kaplan, B. E. & Goodman, M. F. (1986). Proc. Natl. Acad. Sci. USA, 83, 5434-5438.
44. Sponer, J. & Hobza, P. (1994). J. Phys. Chem. 98, 3161-3164.
45. Sponer, J., Leszczynski, J. & Hobza, P. (2002). Biopolymers, 61, 3-31.
46. Stryer, L. (1988). Biochemistry, 3rd ed. New York: Freeman.
47. Su, T. J., Connolly, B. A., Darlington, C., Mallin, R. & Dryden, D. T. F. (2004). Nucleic Acids Res. 32, 2223-2230.
48. Takahata, Y., Okamoto, A. K. & Chong, D. P. (2006). Int. J. Quant. Chem. 106, 2581-2586.
49. Tarantelli, A. & Cederbaum, L. S. (1989). Phys. Rev. A, 39, 1656-1664.
50. Thiel, A., Schirmer, J. & Koppel, H. (2003). J. Chem. Phys. 119, 2088-2101.
51. Thompson, A., Saha, S., Wang, F., Tsuchimochi, T., Nakata, A., Imamura, Y. & Nakai, H. (2009). Jpn Bull. Chem. Soc. 82, 187-195.
52. Tokdemir, S. & Nelson, W. H. (2005). J. Phys. Chem. A, 109, 8732-8744.
53. Tu, G., Carravetta, V., Vahtras, O. & Agren, H. (2007). J. Chem. Phys. 127, 174110-174111.
54. Vilkaitis, G., Dong, A., Weinhold, E., Cheng, X. & Klimasauskas, S. (2000). J. Biol. Chem. 275, 38722-38730.
55. Wang, F. (2005). J. Mol. Struct. 728, 31-42.
56. Wang, F. (2006). Macro Nano Lett. 1, 23-24.
57. Wang, F., Downton, T. & Kidwani, N. (2005). J. Theor. Comput. Chem. 4, 247-264.
58. Wang, F., Zhu, Q. & Ivanova, E. (2008). J. Synchrotron Rad. 15, 624-631.
59. Yang, W. & Mortier, W. J. (1986). J. Am. Chem. Soc. 108, 5708-5711.
60. Yokoya, A., Watanabe, R. & Hara, T. (1999). J. Radiat. Res. 40, 145-158.