Nucleophilic Activation of Sulfur Hexafluoride by N‐Heterocyclic Carbenes and N‐Heterocyclic Olefins: A Computational Study

Abstract Sulfur hexafluoride (SF 6 ) is considered as a potent greenhouse gas, whose effective degradation is challenging. Here we report a computational study on the nucleophilic activation of sulfur hexafluoride by N‐heterocyclic carbenes and N‐heterocyclic olefins. The result shows that the activation of SF 6 is both thermodynamically and kinetically favorable at mild condition using NHOs with fluoro‐substituted azolium and sulfur pentafluoride anion being formed. The Gibbs free energy barrier during the activation of SF 6 has a linear relationship with the energy of HOMO of substrates, which could be a guideline for applying those compounds that feature higher energy in HOMO to activate SF 6 in high efficiency.