Communications

Influence of N-heterocyclic carbene modification on the catalytic performance of Pd clusters and nanoparticles in the Mizoroki–Heck reaction

A. Yu. Kostyukovich, E. S. Shutovskaya, D. O. Prima

N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation

Abstract: The addition of azolium salt as N-heterocyclic carbene (NHC) proligant improved the catalytic performance of palladium nanoparticles in the Mizoroki–Heck coupling. The catalytic activity of NHC-modified palladium on carbon (Pd-NHC/C) was evaluated in reactions involving a variety of olefin and aryl bromide counterparts. Quantum chemical calculations of the full reaction pathways for both ligand-free and NHC-modified Pd₂ clusters revealed a reduction in the activation energy of the second reaction route.

Keywords: modified nanoparticles, palladium clusters, reaction mechanism, palladium catalysis, Mizoroki–Heck reaction, DFT calculations.

Received: 22.04.2025
Accepted: 02.09.2025

Language: English

DOI: 10.71267/mencom.7806

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