Potential energy surface of interaction between ethriolbicyclophosphite and acetyl chloride (second stage)
Babkin V. A., Dmitriev V. Y., Andreev D. S., Belousova V. S., Savin G. A., Rakhimov A. I., Zaikov G. E.
Oxidation Communications
Vol.41, Issue2, P. 239-249
Опубликовано: 2018
Тип ресурса: Статья
Аннотация:
The mechanism of the second (II) stage of the interaction reaction of acetyl chloride with ethriolbicyclophosphite was studied by the quantum-chemical methods PBE0/3-21g and RHF/6-31g∗ with optimisation of geometry in all parameters. Graphs of the potential energy surface of interaction of the components of this reaction are constructed. It is shown that this reaction has all the features of the bimolecular nucleophilic substitution SN2. It was found that this reaction is of a barrier nature. © 2018 Scibulcom Ltd. All rights reserved.
Ключевые слова:
Chlorophosphite of acetyl ethriol; PBE0/3-21g; Quantum chemical calculation; RHF/6-31g; Surface of potential energy; ∗∗ethriolbicyclophosphite
Язык текста: Английский
ISSN: 0209-4541
Babkin V. A.
Dmitriev V. Y. V.Yu.
Andreev D. S.
Belousova V. S. Vera Sergeevna 1977-
Savin G. A.
Rakhimov A. I.
Zaikov G. E.
Бабкин В. А.
Дмитриев В. Y. В.Ю.
Андреев Д. С.
Белоусова В. С. Вера Сергеевна 1977-
Савин Г. А.
Рахимов А. И.
Заиков Г. Е.
Potential energy surface of interaction between ethriolbicyclophosphite and acetyl chloride (second stage)
Текст визуальный непосредственный
Oxidation Communications
Scientific Bulgarian Communication
Vol.41, Issue2 P. 239-249
2018
Статья
Chlorophosphite of acetyl ethriol PBE0/3-21g Quantum chemical calculation RHF/6-31g Surface of potential energy ∗∗ethriolbicyclophosphite
The mechanism of the second (II) stage of the interaction reaction of acetyl chloride with ethriolbicyclophosphite was studied by the quantum-chemical methods PBE0/3-21g and RHF/6-31g∗ with optimisation of geometry in all parameters. Graphs of the potential energy surface of interaction of the components of this reaction are constructed. It is shown that this reaction has all the features of the bimolecular nucleophilic substitution SN2. It was found that this reaction is of a barrier nature. © 2018 Scibulcom Ltd. All rights reserved.