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, cilt.666, ss.609-615, 2003 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 666
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/j.theochem.2003.08.085
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.609-615
  • Anahtar Kelimeler: semi-empirical calculations, acidity-basicity behaviour, pyridazinones, tautomerism, theoretical calculations, computed and dissociation constants, DISSOCIATION-CONSTANTS
  • Anadolu Üniversitesi Adresli: Hayır

Özet

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.