Catalytic Alkylation of Adamantane with Propylene: Quantum-Chemical Calculations and Experimental Data

Abstract: The mechanism of interaction of adamantane with propylene has been studied by quantum-chemical calculations within the density functional theory (DFT). It has been shown that the main products of adamantane alkylation with propylene in the presence of acid catalysts are hydrocarbons with unbranched (normal-chain) substituents, 1-n-propyl- and 1-n-propenyladamantanes. The main stages of adamantane alkylation and the geometric and electronic structures of the intermediates have been determined. The thermodynamic characteristics of the studied adamantanes have been found, and the mechanisms of individual steps of their transformations have been proposed. The obtained data make it possible to control the process of preparation of substituted adamantanes with a defined structure that are of interest for the development of efficient energy-rich materials, high-density fuels, and thermally stable polymers. © 2020, Pleiades Publishing, Ltd.

Авторы
Baranov N.I. 1 , Safir R.E. 1 , Bagrii E.I.2 , Bozhenko K.V. 1, 3 , Cherednichenko A.G. 1
Журнал
Номер выпуска
9
Язык
Английский
Страницы
1033-1042
Статус
Опубликовано
Том
60
Год
2020
Организации
  • 1 Peoples’ Friendship University of Russia, Moscow, 117198, Russian Federation
  • 2 Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, Moscow, 119991, Russian Federation
  • 3 Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast 142432, Russian Federation
Ключевые слова
acid catalysis; alkylation of adamantane; DFT calculations; propylene
Дата создания
02.11.2020
Дата изменения
02.11.2020
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/64436/