Investigation of the acidity constants and Hammett relations of some oxazolo[4,5-b]pyridin derivatives using semiempirical AM1 quantum chemical calculation method

Ogretir C., Acikkalp E., Guray T.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.538, pp.107-116, 2001 (SCI-Expanded) identifier identifier


The thermodynamic properties of some oxazolo[4,5-b]pyridin derivatives were calculated by semiempirical AM1 quantum chemical calculation method and any possible parallelism with the reported experimental data were searched. Some acceptable correlations between the calculated and experimental properties were detected. The theoretically calculated acidity constants were used to calculate the substituent effects and the obtained data were compared with the literature data. The observed confidence levels of correlation were satisfactory. (C) 2001 Elsevier Science B.V. All rights reserved.