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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.683, no.1-3, pp.221-229, 2004 (SCI-Expanded)
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
pyridazine, tautomeric equilibrium, conformation, acidity, basicity, pK(a), AM1, MALEIC HYDRAZIDE, N-HETEROCYCLES, AM1, DERIVATIVES, TAUTOMERISM, PROTONATION, PREDICTION, BASICITIES, BASES, GAS
Anadolu University Affiliated:
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.