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

doi:10.1016/j.theochem.2003.08.085

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, Scopus)

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.