COMPUTATIONAL STUDIES OF THE PRODUCTS OF TOSYLATION AND para-NITROBENZENESULFOCHLORINATION OF β-AMINOPROPIOAMIDOXIMES
Yergaliyeva E.M. Kayukova L.A. Bazhykova K.B. Gubenko M.A. Langer P.
December 2021Pleiades journals
Journal of Structural Chemistry
2021#62Issue 121969 - 1975 pp.
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. [Figure not available: see fulltext.].
arylsulfochlorination , density functional theory , DIPEA , tosylation , β-aminopropioamidoximes
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Bekturov Institute of Chemical Sciences, Almaty, Kazakhstan
al-Farabi Kazakh National University, Almaty, Kazakhstan
Kostanay Regional University named after A. Baitursynov, Kostanay, Kazakhstan
University of Rostock, Rostock, Germany
Bekturov Institute of Chemical Sciences
al-Farabi Kazakh National University
Kostanay Regional University named after A. Baitursynov
University of Rostock
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