A study on the pyrazoles: Tautomerism, conformation, acidity, and basicity by means of AM1 semiempirical method in the gas and aqueous solution

Journal of Molecular Structure: THEOCHEM

Volumn 488, Issue 1-3, 1999, Pages 125-134

  Güven, Alâattin ^a   Kanişkan, Nevin ^a  

^a ANADOLU UNIVERSITY   (Turkey)

Author keywords

Acidity; AM1 semiempirical calculation; Basicity; Conformation; Pyrazole; Tautomeric equilibrium

Indexed keywords

PYRAZOLE DERIVATIVE;

ACIDITY; ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; EQUILIBRIUM CONSTANT; ISOMERISM;

EID: 0344603818     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00621-6     Document Type: Article

References (12)

1. J. Elguero, A.R. Katritzky, P. Linda, C. Marzin, The Tautomerism of Heterocycles, Academic Press, New York, 1976.
2. J.S. Kwiatkowski, T.J. Zielinski, R. Rein, Adv. Quantum. Chem. 18 (1986) 85.
3. M. Bernt, J.S. Kwaitkowski, in: G. Szabo (Ed.), Theoretical Chemistry of Biological Systems, Elsevier, Amsterdam, 1986.
4. A. Güven, C. Öǧretir, J. Mol. Struct. (Theochem) 427 (1998) 65-77.
5. A. Güven, C. Öǧretir, J. Mol. Struct. (Theochem) 430 (1998) 85-95.
6. A. Güven, C. Öǧretir, J. Mol. Struct. (Theochem) 434 (1998) 7-28.
7. O.G. Parchment, D.V.S. Green, P.J. Taylor, I.H. Hillier, J. Am. Chem. Soc. 115 (1993) 2352-2356.
8. J. Elguero, R. Jacquier, G. Tarrago, Bull. Soc. Chim. Fr. (1967) 3781-3794.
9. M.J.S. Dewar, et al., J. Am. Chem. Soc. 107 (1985) 3902-3909.
10. J.J.P. Stewart, MOPAC 7.0 QCPE, University of Indiana, Bloomington, USA.
11. CS ChemOffice Pro for Microsoft Windows, Cambridge Scientific Computing Inc., 875 Massachusetts Avenue, Suite 61, Cambridge, MA 02139, USA.
12. J. Elguero, R. Jacquier, G. Tarrago, Bull. Soc. Chim. Fr. (1967) 3772-3780.