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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
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Journal Article
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
2020
Overview
Supramolecular assemblies have gained tremendous attention due to their ability to catalyze reactions with the efficiencies of natural enzymes. Using ab initio molecular dynamics, we identify the origin of the catalysis by the supramolecular capsule Ga
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on the reductive elimination reaction from gold complexes and assess their similarity to natural enzymes. By comparing the free energies of the reactants and transition states for the catalyzed and uncatalyzed reactions, we determine that an encapsulated water molecule generates electric fields that contributes the most to the reduction in the activation free energy. Although this is unlike the biomimetic scenario of catalysis through direct host-guest interactions, the electric fields from the nanocage also supports the transition state to complete the reductive elimination reaction with greater catalytic efficiency. However it is also shown that the nanocage poorly organizes the interfacial water, which in turn creates electric fields that misalign with the breaking bonds of the substrate, thus identifying new opportunities for catalytic design improvements in nanocage assemblies.
Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga
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nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molecule.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
