Degradation of HFE-7500 [n-C₃F₇CF(OCH₂CH₃)CF(CF₃)₂] have been studied by OH radicals using Density functional theory (DFT) approach. We have considered two possible OH initiated H-abstraction from CH₃ site and OCH₂ site of titled molecule. All the stationary points of reaction channels are characterized on the potential energy surface (PES) at M06-2X/6–31 + G(d,p) level of theory. It is apparent from PES that H-abstraction from OCH₂ site of the titled molecule is thermodynamically and kinetically more favorable than CH₃ site. The rate constants were evaluated by canonical transition state theory within the temperature range of 200 K–1000 K. Estimation of atmospheric lifetime and global warming potential of the HFE-7500 has been done. Finally, the fate of the alkoxy radical has also been explored at the same level of theory.

使用密度泛函理论（DFT）方法，通过OH自由基研究了HFE-7500 [ n -C ₃ F ₇ CF（OCH ₂ CH ₃）CF（CF ₃）₂ ]的降解。我们已经考虑了从标题分子的CH ₃位点和OCH ₂位点开始的两种可能的OH引发的H-抽象。反应通道的所有固定点均在M06-2X / 6–31 + G（d，p）理论水平的势能表面（PES）上表征。从PES可以明显看出，从标题分子的OCH ₂位点提取H在热力学和动力学上都比CH更有利。_3个站点。在200 K–1000 K的温度范围内，通过规范的过渡态理论对速率常数进行了评估。已经完成了HFE-7500的大气寿命和全球变暖潜能的估算。最后，在相同的理论水平上也研究了烷氧基的命运。