Revisiting the Origins of Reactivity and Selectivity in the Pd₆L₄-Cage-Catalyzed Diels–Alder Reactions: A Combined Computational and Experimental Study

Inorganic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 11, 2025

Supramolecular metal–organic cages (MOCs) have gained attention as versatile catalytic platforms due to their self-assembled architectures and well-defined cavities, which mimic enzyme active sites enable spatial confinement. This confinement modulates the reaction pathways enhances performance. Recent studies highlight potential in various organic transformations, but factors governing MOC-catalyzed reactions remain incompletely understood. work builds on prior computational of Diels–Alder catalyzed by palladium-based MOCs, showing that common view transition-state stabilization via π–π interactions is not valid. Instead, we find between substrate ligands destabilize transition state. Additionally, theoretical regioselectivity, validated experimentally, suggest encapsulation efficiency key determining selectivity. These findings provide new insights into mechanisms reactions.

Язык: Английский

Proton-mediated catalysis in [Ga4L6]12−: Theoretical study of Acetal-ketone hydrolysis

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115246 - 115246

Опубликована: Апрель 1, 2025

Язык: Английский

Macrocyclic Catalysis Mediated by Water: Opportunities and Challenges

Chemical Communications, Год журнала: 2024, Номер unknown

Опубликована: Дек. 2, 2024

This work summarizes macrocyclic catalysis strategies for overcoming aqueous-phase reactivity challenges, product inhibition, and catalyst compatibility in “one-pot” reactions.

Язык: Английский