From Chemistry Towards Technology Step-By-Step From Chemistry Towards Technology Step-By-Step От химии к технологии шаг за шагом 2782-1900 81487 10.52957/2782-1900-2024-4-3-40-44 Научные статьи Scientific articles Научные статьи Quantum chemical study of the acidity of 3,4-dihydro-2H-thiopyran-1,1-dioxides Квантово-химическое изучение кислотности 3,4-дигидро-2H-тиопиран-1,1-диоксидов Старостин Михаил Витальевич Starostin Mihail Vital'evich Долбнев Никита Евгеньевич Dolbnev Nikita Evgen'evich Овчинников Константин Львович Ovchinnikov Konstantin L'vovich

кандидат химических наук;

candidate of chemical sciences;

 Ярославский государственный технический университет Yaroslavl State Technical University 23 09 2023 23 09 2023 4 3 40 44 09 09 2023 19 09 2023 https://chemintech.ru/en/nauka/article/81487/view

Проведено квантово-химическое моделирование методом REVPBE0 3,4-дигидро-2H-тиопиран-1,1-диоксида,3,4,6-трифенил-3,4-дигидро-2H-тиопиран-1,1-диоксида и их анионов. Рассчитаны свободные энергии Гиббса для реакции их взаимодействия с гидроксид анионом в качестве основания. Установлено различие в кислотных свойствах протонов 2H-тиопирановых колец и положения реакционных центров в последующих реакциях с участием образующихся анионов.

Проведено квантово-химическое моделирование методом REVPBE0 3,4-дигидро-2H-тиопиран-1,1-диоксида,3,4,6-трифенил-3,4-дигидро-2H-тиопиран-1,1-диоксида и их анионов. Рассчитаны свободные энергии Гиббса для реакции их взаимодействия с гидроксид анионом в качестве основания. Установлено различие в кислотных свойствах протонов 2H-тиопирановых колец и положения реакционных центров в последующих реакциях с участием образующихся анионов.

 3 4-дигидро-2H-тиопиран-1 1-диоксиды кислотность квантово химическое моделирование метод REVPBE0

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