Inner-shell chemical shift of DNA/RNA bases and inheritance from their parent purine and pyrimidine

Journal of Synchrotron Radiation

Volumn 15, Issue 6, 2008, Pages 624-631

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

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Chemical shift; Inner shell ionization spectra; Property and spectral inheritance; Purine bases; Pyrimidine bases

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IONIZATION; SHELLS (STRUCTURES);

CHEMICAL ENVIRONMENTS; CORE IONIZATIONS; CORE-SHELL; ENERGY CROSSINGS; HIRSHFELD CHARGES; INNER-SHELL IONIZATION SPECTRA; IONIZATION ENERGIES; PROPERTY AND SPECTRAL INHERITANCE; PURINE BASES; PURINE BASIS; PYRIMIDINE BASES; PYRIMIDINE DERIVATIVES; SHELL CHEMICALS; VARIATIONS OF;

CHEMICAL PROPERTIES;

DNA; PURINE; PURINE DERIVATIVE; PYRIMIDINE; PYRIMIDINE DERIVATIVE; RNA;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ULTRASTRUCTURE;

COMPUTER SIMULATION; DNA; MODELS, CHEMICAL; MODELS, MOLECULAR; PURINES; PYRIMIDINES; RNA;

EID: 54949136467     PISSN: 09090495     EISSN: 16005775     Source Type: Journal    
DOI: 10.1107/S090904950802387X     Document Type: Article

References (36)

1. Alagia, M., Baldacchini, C., Betti, M. G., Bussolotti, F., Carravetta, V., Ekstrom, U., Mariani, C. & Stranges, S. (2005). J. Chem. Phys. 122, 124305.
2. Baerends, E. J. et al. (2006). ADF (version 2006.01), http://www.scm.com/.
3. Callis, P. R. (1983). Annu. Rev. Phys. Chem. 34, 329-357.
4. Chetioui, A., Despiney, I., Guiraud, L., Adoui, L., Sabatier, L. & Dutrillaux, B. (1994). Int. J. Radiat. Biol. 65, 511-522.
5. Chong, D. P., Lenthe, E., van Gisbergen, S. J. A. & Baerends, E. J. (2004). J. Comput. Chem. 25, 1030-1036.
6. Dong, F. & Miller, R. E. (2002). Science, 298, 1227-1230.
7. Downton, M. T. & Wang, F. (2006). Mol. Simulat. 32, 667-673.
8. Fayard, B. et al. (2002). Radiat. Res. 157, 128-140.
9. Fonseca-Guerra, G., Bickelhaupt, F. M., Saha, S. & Wang, F. (2006). J. Phys. Chem. A, 110, 4012-4020.
10. Frisch, M. J. et al. (2004). Gaussian03, revision D.01. Gaussian, Wallingford, CT, USA.
11. Fujii, K., Akamatsu, K., Muramatsu, Y. & Yokoya, A. (2003). Nucl. Instrum. Methods Phys. Res. B, 199, 249-254.
12. Fujii, K., Akamatsu, K. & Yokoya, A. (2004). J. Phys. Chem. B, 108, 8031-8035.
13. 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.
14. Griffin, C. S., Hill, M. A., Papworth, D. G., Townsend, S., Savage, J. R. K. & Goodhead, D. G. (1998). Int. J. Radiat. Biol. 73, 591-598.
15. Harada, Y., Takeuchi, T., Kino, H., Fukushima, A., Takakura, K., Hieda, K., Nakao, A., Shin, S. & Fukuyama, H. (2006). J. Phys. Chem. A, 110, 13227-13231.
16. Herve du Penhoat, M. A., Fayard, B., Abel, F., Touati, A., Gobert, F., Despiney-Bailly, I., Ricoul, M., Sabatier, L., Stevens, D. L., Hill, M. A., Goodhead, D. T. & Chetioui, A. (1999). Radiat. Res. 151, 649-658.
17. Hirshfeld, F. L. (1977). Theor. Chim. Acta, 44, 129-138.
18. Hobza, P. & Sponer, J. (1999). Chem. Rev. 99, 3247-3276.
19. Jones, D. B., Wang, F., Winkler, D. A. & Brunger, M. J. (2006). Biophys. Chem. 121, 105-120.
20. Leeuwen, R. van & Baerends, E. J. (1994). Phys. Rev. A, 49, 2421-2431.
21. Leszczynski, J. (1992). Int. J. Quantum Chem. Quantum Biol. Symp. 19, 43-55.
22. Li, X., Bowen, K. H., Haranczyk, M., Bachorz, R. A., Mazurkiewicz, K., Rak, J. & Gutowski, M. (2007). J. Chem. Phys. 127, 174309.
23. 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.
24. Powis, I., Rennie, E. E., Hergenhahn, U., Kugeler, O. & Bussy-Socrate, R. (2003). J. Phys. Chem. A, 107, 25-34.
25. Saha, S., Wang, F., MacNaughton, J. B., Moewes, A. & Chong, D. P. (2008). J. Synchrotron Rad. 15, 151-157.
26. Sanche, L. (2002). Mass. Spectrom. Rev. 21, 349-369.
27. Segala, M., Takahata, Y. & Chong, D. P. (2006). J. Mol. Struct. 758, 61-69.
28. Shukla, M. K. & Leszczynski, J. (2007). J. Biomol. Struct. Dynam. 25, 93-118.
29. Sponer, J. E., Sychrovsky, V., Hobza, P. & Sponer, J. (2004). Phys. Chem. Chem. Phys. 6, 2772-2780.
30. Sponer, J., Leszczynski, J. & Hobza, P. (2001). J. Mol. Struct. 573, 43-53.
31. Takahata, Y., Okamoto, A. K. & Chong, D. P. (2006). Int. J. Quantum Chem. 106, 2581-2586.
32. Usami, N., Kobayashi, K., Maezawa, H., Hieda, K. & Ishizaka, S. (1991). Int. J. Radiat. Biol. 60, 757-768.
33. Wang, F. (2005). J. Mol. Struct. 728, 31-42.
34. Wang, F. (2006). Micro Nano Lett. 1, 23-24.
35. Wang, F., Downton, T. & Kidwani, N. (2005). J. Theor. Comput. Chem. 4, 247-264.
36. Yokoya, A., Watanabe, R. & Hara, T. (1999). J. Radiat. Res. 40, 145-158.