Abstract
Abstract Arylsulfochlorination of β-aminopropioamidoximes is theoretically studied using estimations of thermodynamic parameters of the corresponding reactions, quantum chemical HOMO–LUMO analysis of molecular structures of reaction products. Full geometry optimization of the molecules is performed and vibrational frequencies are calculated with the Gaussian09 program using the DFT method at the B3LYP/6-31++G(d,p) level of theory. It is established that para-toluenesulfonates and para-nitrobenzenesulfonates of spiropyrazolinium compounds are thermodynamically most preferable in the arylsulfochlorination reactions of four studied β-aminopropioamidoximes in the presence of DIPEA, while the O-substitution products are most preferable in the reaction of β-(benzimidazol-1-yl)propioamidoxime arylsulfochlorination. The calculated results agree with experimental data and can be used to predict the structure and properties of amidoxime arylsulfochlorination products.