Density functional theory investigation of the proton hyperfine couplings in thiocytosine oxidation product in the cytosine monohydrate crystal lattice

Journal of Molecular Structure: THEOCHEM

Volumn 629, Issue 1-3, 2003, Pages 71-76

  Gomzi, Vjeran ^a   Herak, Janko N ^a  

^a UNIVERSITY OF ZAGREB   (Croatia)

Author keywords

Density functional theory calculations; Proton coupling; Spin density distribution; Thiocytosine cation radical

Indexed keywords

CYTOSINE DERIVATIVE; PROTON; THIOCYTOSINE; UNCLASSIFIED DRUG;

ACCELERATION; ARTICLE; CALCULATION; COMPLEX FORMATION; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY; ELECTRON; OXIDATION; SOLID STATE; SPECTROSCOPY;

EID: 0041973334     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00128-3     Document Type: Article

References (31)

1. B. Armitage, Chem. Rev. 98 (1998) 1171.
2. C.J. Barrows, J.G. Müller, Chem. Rev. 98 (1998) 1190.
3. C.J. Murphy, M.R. Arkin, N.D. Gathlia, S. Bossmann, N.J. Turro, J.K. Barton, Proc. Natl. Acad. Sci. USA 91 (1994) 5315.
4. M.R. Arkin, E.D.A. Stemp, R.E. Holman, J.K. Barton, A. Hörmann, E.J.C. Olson, P.F. Barbara, Science 273 (1998) 475.
5. E. Braun, Y. Eichen, W. Sivan, G. Ben Yoseph, Nature 391 (1998) 775.
6. C.A. Mirkin, T.A. Taton, Nature 405 (2000) 626.
7. J.K. Barton, Pure Appl Chem. 70 (1997) 873.
8. U. Diederichsen, Angew. Chemie Int. Ed. 36 (1997) 2317.
9. E. Meggers, M.E. Michel-Beyerle, B. Giese, J. Amer. Chem. Soc. 120 (1998) 12950.
10. M.G. Debije, M.T. Milano, W.A. Bernhard, Angew. Chemie Int. Ed. 38 (1999) 2752.
11. G.B. Schuster, Acc. Chem. Res. 33 (2000) 253.
12. K. Sanković, E. Malinen, E. Sagstuen, J.N. Herak, Phys. Chem. Chem. Phys. (2003) in press.
13. J.N. Herak, J. Hüttermann, Int. J. Radiat. Biol. 60 (1991) 423.
14. J.N. Herak, K. Sanković, D. Krilov, J. Hüttermann, Radiat. Res. 151 (1999) 319.
15. J.N. Herak, J. Magn. Reson. 12 (1973) 54.
16. K. Sanković, D. Krilov, J.N. Herak, J. Mol. Struct. 190 (1988) 277.
17. K. Sanković, D. Krilov, J.N. Herak, Radiat. Res. 128 (1991) 299.
18. J.N. Herak, K. Sanković, J. Hüttermann, Int. J. Radiat. Biol. 66 (1994) 3.
19. J.N. Herak, K. Sanković, E.O. Hole, E. Sagstuen, Phys. Chem. Chem. Phys. 2 (2000) 4971.
20. J.N. Herak, K. Sanković, E.O. Hole, E. Sagstuen, Phys. Chem. Chem. Phys. 3 (2001) 4926.
21. W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
22. C. Lee, W. Yang, R.G. Parr, Phys. Rev. 37B (1988) 785.
23. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc, Pittsburgh PA, 2001.
25. A. Voityuk, K. Siriwong, N. Rösch, Phys. Chem. Chem. Phys. 3 (2001) 5421.
26. A. Troisi, G. Orlandi, Chem. phys. Lett. 344 (2001) 509.
27. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Macmillan Publishers, London, 1982.
28. H. Zuilhof, J.P. Dinnocenzo, A.C. Reddy, S. Shaik, J. Phys. Chem. 100 (1996) 15774.
29. C. Adamo, M. Cossi, N. Rega, V. Barone, in: L.A. Erikksson (Ed.), New Computational Strategies for the Quantum Mechanical Study of Biological Systems in Condensed Phases in Theoretical Biochemistry, Elsevier, Amsterdam, 2001, p. 467.
30. G.A. Jeffrey, Y. Kinoshita, Acta Crystallogr. 16 (1963) 20.
31. C. Adamo, V. Barone, J.A. Fortunelli, J. Chem. Phys. 102 (1995) 384.