Sulfuryl fluoride (SO₂F₂) plays an important role in the operation of gas-insulated switchgear (GIS) equipment where it is widely used as the characteristic gas for discharge diagnostics. However, the formation mechanism of SO₂F₂ is currently unclear, and as a consequence, we have employed a range of ab initio methods to investigate the hydrolysis reaction of SOF₄ that is known to afford SO₂F₂ in the gas phase. These results suggest that two H₂O molecules are incorporated into a low energy transition state to afford an H-bond network that facilitates proton transfer during the hydrolysis of SOF₄.

中文翻译：

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催化水分子在亚硫酰四氟化物（SOF4）水解中作用的理论研究。

硫酰氟（SO ₂ F ₂）在气体绝缘开关设备（GIS）设备的运行中起着重要作用，在该设备中，该设备被广泛用作放电诊断的特征气体。然而，目前尚不清楚SO ₂ F ₂的形成机理，因此，我们采用了从头算的方法研究SOF ₄的水解反应，已知该SOF ₄在气相中可提供SO ₂ F ₂。这些结果表明，两个H ₂ O分子被掺入低能跃迁状态，以提供在SOF水解过程中促进质子转移的H键网络。₄。