A theoretical approach to acidity-basicity behaviour of some biologically active 6-phenyl-4,5-dihydro-3(2H)-pyridazinone derivatives

Ogretir C., Yarligan S., Demirayak S., Arslan T.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.666, pp.609-615, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 666
  • Publication Date: 2003
  • Doi Number: 10.1016/j.theochem.2003.08.085
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.609-615
  • Keywords: semi-empirical calculations, acidity-basicity behaviour, pyridazinones, tautomerism, theoretical calculations, computed and dissociation constants, DISSOCIATION-CONSTANTS
  • Anadolu University Affiliated: No

Abstract

The acid dissociation constants, pK(a) values, of 12 biologically active 6-[p- or p- and m-substituted] phenyl-4,5-dihydro-3(2H)-pyridazinone derivatives were computed using semi-empirical methods. Correlations between the experimental and computed acid dissociations constants were found to be satisfactory. (C) 2003 Published by Elsevier B.V.