DFT ab initio study of the keto-enol tautomerism of barbituric acid

Journal of Structural Chemistry

Volumn 45, Issue 4, 2004, Pages 570-578

  Delchev, V B ^a  

^a UNIVERSITY OF PLOVDIV   (Bulgaria)

Author keywords

ab initio; Barbituric acid; Density functional; Tautomer; Transition state

Indexed keywords

ALCOHOL DERIVATIVE; BARBITURIC ACID; KETO ENOL; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; COMPUTER PROGRAM; DENSITY FUNCTIONAL THEORY; ENERGY; MATHEMATICAL COMPUTING; NORMAL DISTRIBUTION; PHASE TRANSITION;

EID: 17644364380     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10947-005-0031-8     Document Type: Article

References (15)

1. F. Wurthner, S. Yao, B. Heise, and C. Tschierske, Chem. Commun., 21, 2260 (2001).
2. M. C. Rezende, P. Campodonico, E. Abuin, et al., Spectrochim. Acta, A, 57, No. 6, 1183 (2001).
3. B. R. Cho, J. T. Je, S. J. Lee, et al., J. Chem. Soc., Perkin. Trans., 2, 2141 (1996).
4. H. H. Zoorob, M.-Z. E. Abou, M. Abdel-Mogib, and M. Ismail, Tetrahedron, 52, No. 30, 10147 (1996).
5. J. Handley, D. Collison, C. D. Garner, et al., Angew. Chem., 105, No. 7, 1085 (1993).
6. N. S. N. Jalil and S. Aminu, Synth. React. Inorg. Met-Org. Chem., 26, No. 3, 385 (1996).
7. D. D. DesMarteau, G. Resnati, and D. F. P. Traldi, Org. Mass Spectr., 27, No. 204 (1992).
8. C. Harvey, in: The Pharmacological Basis of Therapeutics, Chap. 17, Macmillan, New York (1985).
9. H.-D. Franken and H. Rüterjans, Tetrahedron, 47, No. 36, 7593 (1991).
10. F. Ramondo, A. Pieretti, L. Gontrani, and L. Bencivenni, Chem. Phys., 271, No. 3, 293 (2001).
11. A. Abbaspour and M. A. Kamyabi, J. Chem. Eng. Data, 46, No. 3, 623 (2001).
12. V. I. Slesarev and A. S. Popov, Russ. J. Gen. Chem., 70, No. 4, 615 (2000).
13. V. I. Slesarev and A. S. Popov, ibid., 69, No. 6, 986 (1999).
14. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian-98, Revision A. 7, Gaussian Inc., Pittsburgh PA (1998).
15. L. Xifeng, C. Zhongli, and M. D. Sevilla, J. Phys. Chem. A, 106, 1596 (2002).