JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.683, no.1-3, pp.221-229, 2004 (SCI-Expanded)
The tautomeric, conformational equilibrium positions, and pK(a) values of some pyridazine derivatives 1-17 have been examined by means of semi empirical AM1 COSMO calculations in aqueous solution (epsilon=78.4). The results obtained from the calculations have been compared with the experimental findings. (C) 2004 Elsevier B.V. All rights reserved.