Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods

Journal of Molecular Structure: THEOCHEM

Volumn 625, Issue 1-3, 2003, Pages 295-303

  Shishkin, Oleg V ^a,b,c   Gorb, Leonid ^b   Luzanov, Anatoly V ^a   Elstner, Marcus ^c   Suhai, Sándor ^c   Leszczynski, Jerzy ^b  

^a INSTITUTE FOR SINGLE CRYSTALS   (Ukraine)

^b JACKSON STATE UNIVERSITY   (United States)

^c GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

Author keywords

Basis set; Conformational flexibility; DFT; Molecular structure; MP2; SCC DFTB; Uracil

Indexed keywords

PYRIMIDINE DERIVATIVE; URACIL;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; GEOMETRY; QUANTUM CHEMISTRY; QUANTUM MECHANICS; QUANTUM THEORY;

EID: 0037696564     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00032-0     Document Type: Article

References (28)

1. W. Saenger, Principles of Nucleic Acid Structure, Springer, New York, 1988.
2. V.A. Bloomfield, D.M. Crothers, I. Tinoco Jr., Nucleic Acids: Structure, Properties and Functions, University Science Book, Sausalito, 2000.
3. P. Hobza, J. Sponer, Chem. Rev. 99 (1999) 3247.
4. M.J. Nowak, L. Lapinski, J.S. Kwiatkowski, J. Leszczynski, Computational Chemistry, Review of Current Trends, World Scientific, Singapore, 1998, p. 140.
5. G. Fogarasi, J. Phys. Chem. A 106 (2002) 1381.
6. M. Elstner, D. Porezag, G. Seifert, Phys. Rev. B 58 (1998) 7260.
7. M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert, S. Suhai, Phys. Status Solidi B 217 (2000) 357.
8. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, E. Kaxiras, J. Chem. Phys. 114 (2001) 5149.
9. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
10. T. Ziegler, Chem. Rev. 91 (1991) 651.
11. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
12. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
13. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
14. S.H. Volko, L. Wilik, M. Nusair, Can. J. Phys. 58 (1980) 1200.
15. C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
16. P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
17. R. Krishnan, J. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
18. E.R. Davidson, Chem. Phys. Lett. 220 (1996) 514.
19. 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. Fakas, 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, 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 98, Revision A.9, Gaussian Inc., Pittsburgh, PA, 1998.
20. DFTB program, available from M. Elstner (m.elstner@dkfz.de).
21. G. Ferenczy, L. Harsanyi, B. Rozsondai, I. Hargittai, J. Mol. Struct. 140 (1986) 71.
22. R.F. Stewart, L.H. Jensen, Acta Cryst. 23 (1967) 1102.
23. O.V. Shishkin, L. Gorb, J. Leszczynski, Int. J. Mol. Sci. 1 (2000) 17.
24. L. Clowney, S.V. Jain, A.R. Srinivasan, J. Westbrook, W.K. Olson, H.M. Berman, J. Am. Chem. Soc. 118 (1996) 509.
25. C.F. Zhang, X.J. Chen, Z.S. Yuan, Z.J. Zhang, K.Z. Xu, Chem. Phys. 256 (2000) 275.
26. O.V. Shishkin, J. Mol. Struct. 447 (1998) 1.
27. O.V. Shishkin, L. Gorb, P. Hobza, J. Leszczynski, Int. J. Quant. Chem. 80 (2000) 1116.
28. O.V. Shishkin, L. Gorb, J. Leszczynski, Chem. Phys. Lett. 330 (2000) 603.