Insights into the Zintl Cluster Mediated Disulfide Bond Separation: A DFT Study

Abstract Disulfide bond cleavage plays a crucial role in various chemical and biological processes. In recent years, developing novel and efficient catalysts for disulfide bond cleavage has garnered significant attention. This manuscript presents a comprehensive density functional theory (DFT) study on the separation of a disulfide bond by a well‐known Nona‐silicide Zintl cluster, Si 9 4− . It is a single‐step exothermic reaction process that proceeds via the S N 2 mechanism. This study also investigates the electronic activity, electron transfer process, and other electronic properties associated with the disulfide bond dissociation by the Si 9 ‐Zintl cluster using the M06‐2X computational method.