????????????????-???????????????????? ???????????????????????? ?????????????????? ???????????????? ?????????????? ?????? ????????-???????????????? ???????????????????? N-????????-3-????????????????????????????????????
????????????????-???????????????????? ???????????????????????? ?????????????????? ???????????????? ?????????????? ?????? ????????-???????????????? ???????????????????? N-????????-3-????????????????????????????????????
????????????????-?????????????????????? ???????????????? DFT, MP2(fc) ?? MP4(SDTQ) ?? ???????????? ???????????????????????????? ?????????????? ???????????? ???????????????? ???????????????? ?????????????? ?????? ????????-???????????????? ???????????????????? N-????????-3-????????????????????????????????????. ????????????????, ?????? ?????????????????????????? ???????????????? ???????????????? ???????????????? ?????????????????????????? ??????????????, ?? ?????????????? ?????????????????????? ?????????????????????????????? ?????????????? ???????????????? ?????????? ?????????? ???????????????????? N-????????-3-????????????????????????????????????.
????????????????-?????????????????? ???????????????? DFT, MP2(fc) ?? MP4(SDTQ) ?? ?????????????????????? ???????????????????????? ?????????????? ???????????????????? ???????????????? ???????????????? ?????????????? ?????? ???????????????????????? ???????????????????? N-????????-3-????????????????????????????????????. ????????????????, ???? ?????????????????????? ???????????????? ???????????????? ?? ???????????????????????? ????????????, ?? ?????????? ???????????????????????? ?????????????????????????????? ?????????????? ???????????????? ?????? ?????????? ???????????????????? N-????????-3-????????????????????????????????????.
The mechanism of proton transfer in keto-enol thautomerism of N-aryl-3-oxobutanthioamides was studed by DFT, MP2(fc) and MP4(SDTQ) methods of quantum chemical calculations. It was established that three-stage process involving intermolecular proton transfer between two molecules of N-aryl-3-oxobutanthioamides is the mostly probably.
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