Theoretical characterization of 5-oxo, 7-oxo and 5-oxo-7-amino[1,2,4]triazolo[1,5-a]pyrimidines

Journal of the Chemical Society. Perkin Transactions 2

Volumn , Issue 8, 2000, Pages 1675-1680

  Dobado, Jose A ^a   Grigoleit, Sonja ^a   Molina, José Molina ^a  

^a UNIVERSITY OF GRANADA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTROSTATICS; IONS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STRUCTURE (COMPOSITION); X RAY ANALYSIS;

AMINO TRIAZOLO PYRIMIDINES; ATOMS IN MOLECULES THEORY; CHEMICAL SHIFT;

AMINO ACIDS;

EID: 0034256631     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/b002527p     Document Type: Article

References (24)

1. J. M. Salas, M. A. Romero, M. P. Sánchez and M. Quirós, Coord. Chem. Rev., 1999, 193-195, 1119.
2. E. J. Birr and Z. Wiss, Photography, 1952, 47, 2.
3. E. J. Birr, Chimica, 1970, 24, 125.
4. A. Koch, S. Thomas and E. Kleinpeter, THEOCHEM, 1997, 401, 1.
5. J. El-Bahraoui, J. A. Dobado and J. Molina, THEOCHEM, 1999, 493, 249.
6. J. El-Bahraoui, J. Molina and D. Portal, J. Phys. Chem. A, 1998, 102, 2443.
7. J. A. R. Navarro, M. A. Romero, J. M. Salas, M. Quirós, J. El-Bahraoui and J. Molina, Inorg. Chem., 1996, 35, 7829.
8. J. A. R. Navarro, M. A. Romero, J. M. Salas, J. Molina and E. R. T. Tiekink, Inorg. Chim. Acta, 1998, 274, 53.
9. S. Orihuela, M. P. Sánchez, M. Quirós, J. Molina and R. Faure, J. Mol. Struct., 1997, 415, 285.
10. M. Abul-Haj, J. M. Salas, M. Quirós, J. Molina and R. Faure, J. Mol. Struct., 2000, 519, 165.
11. J. A. R. Navarro, J. M. Salas, M. A. Romero, R. Vilaplana, F. Gonzalez-Vilchez and R. Faure, J. Med. Chem., 1998, 41, 332.
12. R. F. W. Bader, Atoms in Molecules: a quantum theory, Clarendon Press, Oxford, 1990.
13. R. F. W. Bader, Chem. Rev., 1991, 91, 893.
14. J. A. Dobado, H. Martinez-Garcia, J. Molina and M. R. Sundberg, J. Am. Chem. Soc., 2000, 122, 1144.
15. J. A. Dobado, H. Martínez-García and J. Molina, Inorg. Chem., 1999, 38, 6257.
16. J. A. Dobado and J. Molina, J. Phys. Chem. A, 1999, 103, 4755.
17. GAUSSIAN98, Revision A.6, 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, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, 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, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
18. K. Wolinski, J. F. Hilton and P. Pulay, J. Am. Chem. Soc., 1990, 112, 8251.
19. F. W. Biegler-König, R. F. W. Bader and T.-H. Tang, J. Comput. Chem., 1982, 3, 317.
20. MORPHY98 a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, UMIST, Manchester, UK, 1998.
21. X-Ray data of compound 6c from ref. 21, and for 2c and 4c from ref. 11.
22. H. Orgueira, M. A. Haj, J. M. Salas, W. P. Jensen and E. R. T. Tiekink, Z. Kristallogr. NCS, 1999, 214, 517.
23. J. M. Salas, M. A. Romero, M. P. Sánchez, M. Moreno, M. Quirós, J. Molina and R. Faure, Polyhedron, 1992, 11, 2217.
24. H. Orgueira, M. A. Haj and J. M. Salas, unpublished results.