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• W2014383558 startingPage "923" @default.
• W2014383558 abstract "Abstract The density functional theory (DFT) model ONIOM(M06L/6‐311++G(2df,2p):UFF was employed to reveal the catalytic activity of Cu II in the paddle‐wheel unit of the metal‐organic framework (MOF)‐505 material in the Mukaiyama aldol reaction compared with the activity of Cu‐ZSM‐5 zeolites. The aldol reaction between a silyl enol ether and formaldehyde catalyzed by the Lewis acidic site of both materials takes place through a concerted pathway, in which the formation of the CC bond and the transfer of the silyl group occurs in a single step. MOF‐505 and Cu‐ZSM‐5 are predicted to be efficient catalysts for this reaction as they strongly activate the formaldehyde carbonyl carbon electrophile, which leads to a considerably lower reaction barrier compared with the gas‐phase system. Both MOF‐505 and Cu‐ZSM‐5 catalysts stabilize the reacting species along the reaction coordinate, thereby lowering the activation energy, compared to the gas‐phase system. The activation barriers for the MOF‐505, Cu‐ZSM‐5, and gas‐phase system are 48, 21, and 61 kJ mol −1 , respectively. Our results show the importance of the enveloping framework by stabilizing the reacting species and promoting the reaction." @default.
• W2014383558 created "2016-06-24" @default.
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• W2014383558 date "2013-02-21" @default.
• W2014383558 modified "2023-10-10" @default.
• W2014383558 title "Comparison of Cu-ZSM-5 Zeolites and Cu-MOF-505 Metal-Organic Frameworks as Heterogeneous Catalysts for the Mukaiyama Aldol Reaction: A DFT Mechanistic Study" @default.
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• W2014383558 doi "https://doi.org/10.1002/cphc.201200997" @default.
• W2014383558 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23436681" @default.
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