Acidity study on some pyridazines

Guven A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.683, no.1-3, pp.221-229, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 683 Issue: 1-3
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.06.030
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.221-229
  • Keywords: pyridazine, tautomeric equilibrium, conformation, acidity, basicity, pK(a), AM1, MALEIC HYDRAZIDE, N-HETEROCYCLES, AM1, DERIVATIVES, TAUTOMERISM, PROTONATION, PREDICTION, BASICITIES, BASES, GAS
  • Anadolu University Affiliated: No

Abstract

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.