Theoretical studies on tautomerism of dihydropyrimidine tautomers

Journal of Molecular Structure: THEOCHEM

Volumn 857, Issue 1-3, 2008, Pages 105-110

  Chermahini, Alireza Najafi ^a   Dabbagh, Hossein A ^b   Teimouri, Abbas ^c  

^a YASOUJ UNIVERSITY   (Iran)

^b ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

^c PAYAME NOOR UNIVERSITY   (Iran)

Author keywords

Dihydropyrimidine; NBO; PCM; Solvent effect; Specific solvent effect; Tautomerism

Indexed keywords

EID: 84962450046     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.02.012     Document Type: Article

References (28)

1. (a) For reviews, see: D.J. Brown A. Weisberger The Chemistry of Heterocylic Compounds, The Pyrimidines vol. 16 1970 Wiley-Interscience New York
2. (b) D.T. Hurst An Introduction to the Chemistry; and Biochemistry of Pyrimidines, Purines and Pteridines 1980 Wiley Chichester
3. (a) C.O. Kappe Eur. J. Med. Chem. 35 2000 1043
4. (b) D. Dallinger A. Stadler C.O. Kappe Pure Appl. Chem. 76 2004 1017
5. (c) Z. Maliga T.M. Kapoor T.J. Mitchison Chem. Biol. 9 2002 989
6. (d) G.C. Rovnyak S.D. Kimball B. Beyer G. Cucinotta J.D. Dimarco J. Gougoutas A. Hedberg M. Malley J.P. McCarthy R.A. Zhang S. Morelands J. Med. Chem. 38 1995 119
7. (e) P.G. Dunbar G.J. Durant Z. Fang T. Rho Y.F. Abuh A.A. El-Aesadi D. Ngur S. Periyasamy W. Hoss W.S. Messer J. Med. Chem. 36 1993 842
8. (a) T.M. Mayer T.M. Kapoor S.J. Haggarty R.W. King S.L. Schreiber T.J. Mitchison Science 286 1999 971
9. (b) C. Kappe O.V. Shishkin G. Uray P. Verdino Tetrahedron 56 2000 1859
10. (a) L. Heys C.G. Moore P. Murphy Chem. Soc. Rev. 29 2000 57
11. (b) Z.D. Aron L.E. Overman Chem. Commun. 3 2004 253
12. D.A. Horton G.T. Bourne M.L. Smythe Chem. Rev. 103 2003 893
13. A.L. Weis F. Frolow R. Vishkautsan J. Org. Chem. 51 1986 4623
14. Y.I. Minkin L.P. Olekhnovich Y.A. Zhdanov Acc. Chem. Res. 14 1981 210
15. A.L. Weis Z. Porat Z. Luz J. Am. Chem. Soc. 106 1984 8021
16. M.J. Frisch et al., GAUSSIAN 98 (G98W), Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
17. A.D. Becke Phys. Rev. A 38 1988 3098
18. C. Lee Y. Wang R.G. Parr Phys. Rev. B 37 1988 785
19. M.W. Wong K.B. Wiberg M.J. Frisch J. Am. Chem. Soc. 114 1992 1645
20. C. Moller M.S. Plesset Phys. Rev. 46 1934 618
21. S. Miertus E. Scrocco J. Tomasi Chem. Phys. 55 1981 117
22. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, Theoretical Chemistry Institute, University of Wisconsin, Madison, 1995.
23. F. Jensen Introduction to Computational Chemistry 1999 Wiley England
24. C. Trujillo O. M’o M. Yanez Org. Biomol. Chem. 5 2007 3092
25. R. Rudyk M.A.A. Molina M.I. Gómez S.E. Blanco F.H. Ferretti J. Mol. Struct. (Theochem) 674 2004 7
26. N.V. Belkova T.N. Gribanova E.I. Gutsul R.M. Minyaev C. Bianchini M. Peruzzini F. Zanobini E.S. Shubina L.M. Epstein J. Mol. Struct. 844–845 2007 115
27. E. Derat J. Bouquant P. Bertus J. Szymoniak S. Humbel J. Organomet. Chem. 664 2002 268
28. B. Miehlich A. Savin H. Stoll H. Preuss Chem. Phys. Lett. 157 1989 200