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In the past decade, silver catalysis has emerged as a highly enabling tool in organic chemistry, and calculations can play a critical role in elucidating the mechanism by which silver-catalyzed reactions proceed. This review will summarize progress in density functional theory (DFT) studies on several kinds of silver-catalyzed organic reactions, including cycloaddition, CO2 absorption and decarboxylation, fluorination, asymmetric synthesis in cyclization reaction, hydrogenation, and carbene/nitrene/silylene transfer. The review covers activation and coordination modes for various silver complexes, highlighting σ-activation, π-activation or silver carbene/nitrene/silylene generation. We summarize the most common reaction pathways, and explain solvent, ligand and substituent effects on catalytic activity and selectivity.

Original publication





Book title

Advances in Organometallic Chemistry

Publication Date





39 - 75