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

Abstract

Sulfur hexafluoride (SF₆ ) 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 SF₆ 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 SF₆ 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 SF₆ in high efficiency.

Keywords: DFT; Sulfur hexafluoride; nucleophilic attack.