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Updated: Jul 18, 2026

Preparation of N-(2-alkoxyvinyl)sulfonamides from N-tosyl-1,2,3-triazoles and Subsequent Conversion to Substituted Phthalans and Phenethylamines
Published on: January 3, 2018
Quantum chemical studies on protonation of some substituted thiazole derivatives
T Güray1, E Açikkalp, C Oğretir
1Osamangazi University, Faculty of Arts and Sciences, Chemistry Department, 26040 Eskişehir, Turkey.
Abstract:
The acidity constants, pK(a) values for protonation of some substituted thiazole derivatives were calculated by using AM1 and PM3 basis sets of semi-empirical methods and B3LYP/6-31G(d) basis sets of density functional theory (DFT) calculated physical and thermodynamic parameters. Correlation search among the experimental and calculated acidity constants, pK(a) values, revealed that the best correlation exist between the experimental and ab initio calculated pK(a) values with a regression of R(2)=0.98.
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