Determination of the pK_a Values of Some 1,2,4-triazole Derivatives by the Quantum Chemical Methods

In this study, there are eight 1,2,4-triazole derivative compounds whose acidity constants were determined by computational chemistry methods (PM6, HF/6-31Gd, M06-2X/6-31Gd) in the gas and water phases. These structures were optimized through M06-2X/6-31Gd method and single point energies were calculated additionally with M06-2X/6-311+Gdp method in the water phase. These computations were carried out via GAUSSIAN 09 academic software. The obtained results were compared to both theoretical and established experimental data as well as to earlier computational method outcomes in the literature. Our findings with the M06-2X/6-311+Gdp have provided correlation with the experimental data (R2 = 0.9933).