Thionyl fluoride (SOF₂) is the dominant decomposition by-product in SF₆ under electrical discharges and a novel fluorinating reagent for organic synthesis to replace sulfuryl fluoride (SO₂F₂). Since both SF₆ and SO₂F₂ are strong green-house gases, for the sake of environmental concern, tropospheric oxidation of SOF₂ by OH radicals in the presence of O₂ has been investigated using various computational methods including density functional M06-2X, coupled-cluster (CCSD), the explicitly correlated RCCSD(T)-F12, Gaussian-4, ROCBS-QB3, and Weizmann-1 theories. The SO bond association between SOF₂ and OH proceeds via the barriers of 1–3 kcal/mol to form various shallow wells HOSOF₂ (−3 to −8 kcal/mol) linked by Berry pseudorotations and followed by HF-elimination. Interception of the HOSOF₂ adducts by O₂ produce HO₂ and SO₂F₂ predominantly via the concerted SO bond association/dissociation and proton-transfer. The atmospheric lifetime and radiative efficiency for SOF₂ were calculated to be 1.2–1.5 years and 0.223 W/m²/ppb, respectively. The global warming potential of SOF₂ was estimated to be 169–211, as indicative of an eco-friendly gas. However, the environmental impact of SOF₂ should take into account the production of SO₂F₂ and HO₂ due to oxidation.

中文翻译：

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亚硫酰氟的大气氧化和全球变暖潜势的计算研究

亚硫酰氟 (SOF _{2 ) 是 SF 6}在放电下的主要分解副产物，是一种用于有机合成的新型氟化试剂，可替代硫酰氟 (SO ₂ F ₂ )。由于SF ₆和SO ₂ F ₂都是强温室气体，出于对环境的关注，已经使用包括密度泛函M06-2X在内的各种计算方法研究了在O ₂存在下OH自由基对SOF ₂的对流层氧化。 、耦合簇 (CCSD)、明确相关的 RCCSD(T)-F12、Gaussian-4、ROCBS-QB3 和 Weizmann-1 理论。S __{SOF 2}和 OH之间的 O 键缔合通过 1-3 kcal/mol 的势垒进行，形成各种浅孔 HOSOF ₂（-3 至 -8 kcal/mol），由 Berry 假旋转连接，然后进行 HF 消除。O ₂拦截 HOSOF ₂加合物主要通过协同的 S  O 键结合/解离和质子转移产生 HO ₂和 SO ₂ F _{2 。}经计算， SOF ₂的大气寿命和辐射效率分别为 1.2–1.5 年和 0.223 W/m ² /ppb。_{SOF 2}的全球变暖潜势估计为 169-211，表明是一种环保气体。_{然而，SOF 2}的环境影响应考虑到由于氧化产生的SO ₂ F ₂和HO _{2 。}