Modulation of Optical and Electrochemical Properties of Cu(I) Alkynyl Clusters by Carboxylic Acid Ligands

Surface ligands play a pivotal role in the functional design of atomically precise Cu(I) nanoclusters. They act as protective agents, ensuring the stability of the Cu(I) clusters, while also influencing their structure and properties. This study delves into the synthesis, structure, and properties of innovative Cu(I) nanoclusters co‐stabilized by carboxylic acid and alkynyl ligands. The findings reveal that these surface ligands wield a significant impact on the cluster’s structure and can even modulate the luminescent characteristics of the Cu(I) alkynyl clusters. Moreover, density‐functional theory calculations shed light on how different carboxylic acid ligands affect the UV‐visible absorptivity of paired Cu(I) clusters. Additionally, ferrocene carboxylic acids were employed as protective ligands to impart electrochemical properties to the Cu(I) clusters. This research presents an effective methodology for synthesizing atomically precise Cu(I) clusters shielded by carboxylic acid ligands.