期刊
APPLIED CATALYSIS A-GENERAL
卷 656, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apcata.2023.119116
关键词
Cumene hydroperoxide Decomposition [Bmim]; Br Reaction mechanism DFT
The Ionic Liquid 1-butyl-3methyl-imidazolium bromide ([Bmim]Br) was found to be a good catalyst for the decomposition of Cumene Hydroperoxide(CHP) to a,a-Dimethylbenzyl alcohol(CA). The mechanism of [Bmim] Br-catalyzed conversion of CHP to CA has been studied using density functional theory(DFT) calculations. The DFT results showed that the Br anion of [Bmim]Br played a crucial role in the decomposition of CHP to CA. The energy barrier of [Bmim]Br-catalyzed decomposition of CHP is 21.4 kcal/mol. This research provides the feasibility of ionic liquid as catalysts for CHP decomposition to CA.
The Ionic Liquid 1-butyl-3methyl-imidazolium bromide ([Bmim]Br) was found to be a good catalyst for the decomposition of Cumene Hydroperoxide(CHP) to a,a-Dimethylbenzyl alcohol(CA). The mechanism of [Bmim] Br-catalyzed conversion of CHP to CA has been studied using density functional theory(DFT) calculations. The DFT results showed that the Br anion of [Bmim]Br played a crucial role in the decomposition of CHP to CA. The energy barrier of [Bmim]Br-catalyzed decomposition of CHP is 21.4 kcal/mol. This research provides the feasibility of ionic liquid as catalysts for CHP decomposition to CA.
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