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

Abstract

AbstractDisulfide 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, Si94−. It is a single‐step exothermic reaction process that proceeds via the SN2 mechanism. This study also investigates the electronic activity, electron transfer process, and other electronic properties associated with the disulfide bond dissociation by the Si9‐Zintl cluster using the M06‐2X computational method.