As a potential insulation gas to replace sulfur hexafluoride (SF₆) due to environmental concerns, trifluoromethanesulonyl fluoride (CF₃SO₂F) has attracted great interests in various high-voltage electric applications. Thermal stability of CF₃SO₂F plays an important role in the rational design of the gas-insulated electric equipment. Unimolecular decomposition of CF₃SO₂F was investigated using high-level ab initio methods including the explicitly correlated RCCSD(T)-F12, the composite ROCBS-QB3, and the multireference RS2 extrapolated to complete basis set limit on the basis of M06-2X-, B2PLYPD3-, and CCSD-optimized geometrical parameters. Rate coefficients and decomposition temperatures were simulated using master equations. CF₃SO₂F decomposes predominantly via a simple C-S bond cleavage to form CF₃ and SO₂F, accompanied by a roaming induced F-abstraction detour to release CF₄ and SO₂, or isomerizes via CF₃ migration to the more stable CF₃OSFO followed by the production of CF₂O and SOF₂. Various characteristic decomposition products (e.g., CF₄, C₂F₆, CF₂O, SO₂, SOF₂, SO₂F₂, CF₃H, and so on.) have been identified theoretically through secondary reactions and hydrolysis of CF₃SO₂F in the presence of water vapor. Electronic structures and stability of CF₃SO₂F could be affected significantly by the external electric field orientated along the S-C bond. The field-dependent electron-molecule capture rates support that CF₃SO₂F is superior to SF₆ in dielectric strength. The present computational findings shed light on the practical use of CF₃SO₂F as the replacement gas for SF₆.

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