The structure of N-acetylazoles (azolides): A semiempirical (AM1) computational study

Heterocyclic Communications

Volumn 5, Issue 2, 1999, Pages 137-146

  Foces Foces, Concepción ^a   Llamas Saiz, Antonio L ^a   Elguero, José ^b  

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^b INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0345861019     PISSN: 07930283     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (35)

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27. -1; 1-H-tetrazole (8) is more stable than 2-H-tetrazole (9) by 4.1 kcal mol-1;
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29. Ab initio calculations on 1,2,4-triazole: M.H. Palmer, I. Simpson and J.R. Wheeler, Z. Naturforsch. A36, 1246 (1981). J.R. Cox, S. Woodcock, I.H. Hillier and M.A. Vincent, J. Phys. Chem. 94, 5499 (1990)
30. Ab initio calculations on 1,2,3-triazole: M. Begtrup, J. Nielsen, L. Nygaard, S. Samdal, C. E. Sjogren, and G.O. Sørensen, Acta Chem. Scand. Ser A 42, 500 (1988). F. Tomas, J.L.M. Abboud, J. Laynez, R. Notario, L. Santos, S.O. Nilsson, J. Catalán, R.M. Claramunt and J. Elguero, J. Am. Chem. Soc. 111, 7348 (1989). J. Catalán, M.S. Cabezudo, J.L.G. de Paz, J. Elguero, R.W. Taft and F. Anvia, J. Comput. Chem. 10, 426 (1989). J.R. Cox, S. Woodcock, I.H. Hillier and M.A. Vincent, J. Phys. Chem. 94, 5499 (1990)
31. Ab initio calculations on 1,2,3-triazole: M. Begtrup, J. Nielsen, L. Nygaard, S. Samdal, C. E. Sjogren, and G.O. Sørensen, Acta Chem. Scand. Ser A 42, 500 (1988). F. Tomas, J.L.M. Abboud, J. Laynez, R. Notario, L. Santos, S.O. Nilsson, J. Catalán, R.M. Claramunt and J. Elguero, J. Am. Chem. Soc. 111, 7348 (1989). J. Catalán, M.S. Cabezudo, J.L.G. de Paz, J. Elguero, R.W. Taft and F. Anvia, J. Comput. Chem. 10, 426 (1989). J.R. Cox, S. Woodcock, I.H. Hillier and M.A. Vincent, J. Phys. Chem. 94, 5499 (1990)
32. Ab initio calculations on 1,2,3-triazole: M. Begtrup, J. Nielsen, L. Nygaard, S. Samdal, C. E. Sjogren, and G.O. Sørensen, Acta Chem. Scand. Ser A 42, 500 (1988). F. Tomas, J.L.M. Abboud, J. Laynez, R. Notario, L. Santos, S.O. Nilsson, J. Catalán, R.M. Claramunt and J. Elguero, J. Am. Chem. Soc. 111, 7348 (1989). J. Catalán, M.S. Cabezudo, J.L.G. de Paz, J. Elguero, R.W. Taft and F. Anvia, J. Comput. Chem. 10, 426 (1989). J.R. Cox, S. Woodcock, I.H. Hillier and M.A. Vincent, J. Phys. Chem. 94, 5499 (1990)
33. Ab initio calculations on 1,2,3-triazole: M. Begtrup, J. Nielsen, L. Nygaard, S. Samdal, C. E. Sjogren, and G.O. Sørensen, Acta Chem. Scand. Ser A 42, 500 (1988). F. Tomas, J.L.M. Abboud, J. Laynez, R. Notario, L. Santos, S.O. Nilsson, J. Catalán, R.M. Claramunt and J. Elguero, J. Am. Chem. Soc. 111, 7348 (1989). J. Catalán, M.S. Cabezudo, J.L.G. de Paz, J. Elguero, R.W. Taft and F. Anvia, J. Comput. Chem. 10, 426 (1989). J.R. Cox, S. Woodcock, I.H. Hillier and M.A. Vincent, J. Phys. Chem. 94, 5499 (1990)
34. Ab initio calculations on tetrazole: M.H. Palmer, I. Simpson and J.R. Wheeler, Z. Naturforsch. A36, 1246 (1981). M.W. Wong, R. Leung-Toung and C. Wentrup, J. Am. Chem. Soc. 115, 2465 (1993).
35. Ab initio calculations on tetrazole: M.H. Palmer, I. Simpson and J.R. Wheeler, Z. Naturforsch. A36, 1246 (1981). M.W. Wong, R. Leung-Toung and C. Wentrup, J. Am. Chem. Soc. 115, 2465 (1993).