Theoretical determination of acidity constants of some organis structures

​In this study, the theoretical protonation constant values of the previously synthesized azomethine and carboxamide oxime derivative compounds in water and ethanol were studied. In the study, Gaussian 09 was used to make the calculations, and GausView 5.0 package programs were used to display the results. In the first stage of the study, the single bonds in each molecule were rotated at 10-degree angles in 35 steps in total, and the lowest energy values were found. Then, each compound was optimized according to the semi-empirical pm6 method. Protonation constants were calculated by using enthalpy and entropy values from the results obtained as a result of the calculations. The obtained theoretical protonation values were compared with the experimental data and the compatibility of the values was checked.