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Updated: Feb 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Micellar catalysis-enabled sustainable ppm Au-catalyzed reactions in water at room temperature
Piyatida Klumphu1, Camille Desfeux2, Yitao Zhang1
1Department of Chemistry and Biochemistry , University of California , Santa Barbara , California 93106 , USA .
Abstract:
Several ppm level gold-catalyzed reactions enabled by the ligand HandaPhos can be performed at room temperature in aqueous nanoreactors composed of the surfactant Nok. Variously substituted allenes undergo cycloisomerization leading to heterocyclic products in good yields. Likewise, cyclodehydration is also illustrated under similar conditions, as is an intermolecular variant, hydration of terminal alkynes. Recycling of the catalyst and reaction medium is also illustrated. A low E factor associated with limited solvent use and therefore, waste generation, documents the greenness of this process.

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