The mechanism and impact of mono/bis(iodoimidazolium) halogen bond donor catalysts on Michael addition of indole with trans-crotonophenone: DFT calculations

Abstract

The bidentate halogen bond donor catalysts in organic reactions have attracted greatly attention in recent years. In this work, the catalytic mechanism of mono/bis(iodoimidazolium) halogen bond donor catalysts on the...

Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights

“…The analysis focused on understanding the underlying mechanisms of these two activation modes and their respective impact on the catalytic processes. The O- and π-type activation modes of the heteroatomic catalysts (CAT3, CAT4, CAT6, and CAT8) exhibited different substrate activation modes but consistently shared the same anticipated mechanism for TS1 (Figure ). Notably, the π-type activated TS1 was found to be more energetically stable in all of the bidentate catalytic systems, while the monodentate CAT4 showed a preference for the O-activation mode.…”

Theoretical investigations on reactivity influencing factors of ˙Mn(CO)5 catalyzed alkyne hydrosilylation and hydrogermylation

“…The MEP of a molecule plays an important role in estimating intermolecular interactions. [69][70][71] Fig. 3 shows the electrostatic potential diagrams of Mn(CO) 5 and the six solvents.…”

Neutral Monodentate and Hypervalent Chalcogen Bond Catalysis on the Intramolecular Rauhut‐Currier Reaction of Bis(enones): A DFT Study

“…Constructing efficient and practical carbon‐carbon bonds has always been the goal of scientists, and it still occupies a priority position in the field of organic chemistry. There are many reactions to construct carbon‐carbon bonds, such as Michael addition reaction, Diels‐Alder reaction, Friedel‐Crafts reaction, Nazarov cyclization reaction, Mukaiyama aldol condensation reaction [20–23] . The Rauhut‐Currier (RC) reaction is also an important basic reaction for the efficient construction of carbon‐carbon bonds, [24–26] and which can be traced back to a US patent by Rauhut, M and Currier, H [27] in 1963.…”

“…There are many reactions to construct carbon-carbon bonds, such as Michael addition reaction, Diels-Alder reaction, Friedel-Crafts reaction, Nazarov cyclization reaction, Mukaiyama aldol condensation reaction. [20][21][22][23] The Rauhut-Currier (RC) reaction is also an important basic reaction for the efficient construction of carbon-carbon bonds, [24][25][26] and which can be traced back to a US patent by Rauhut, M and Currier, H [27] in 1963. The RC reaction is the formation of a new carbon-carbon bond between the α-position of an unsaturated olefin and the βposition of another unsaturated alkene under the catalysis of a nucleophilic catalyst.…”