The mechanistic, kinetic and thermochemical analysis of the reaction of CHF₂CH₂OH with OH radical have been carried out at the CCSD(T)/aug‐cc‐pVTZ//M06‐2X/6‐311++G(d,p) level. The rate coefficients for all the reaction channels are evaluated using conventional transition state theory with Eckart's tunneling correction over a temperature range of 250–500 K. Our calculated rate coefficients agree reasonably well with those reported from the experiments. Heats of formation of CHF₂CH₂OH molecule and C^•F₂CH₂OH, CHF₂C^•HOH and CHF₂CH₂O^• radicals have been reported for the first time. Atmospheric lifetime, Global Warming Potential (GWP) and atmospheric degradation pathway of CHF₂CH₂OH have also been determined in the present study.

中文翻译：

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CHF2CH2OH与OH自由基，大气寿命和全球变暖潜能的H-抽象反应动力学的理论研究

CHF ₂ CH ₂ OH与OH自由基反应的机理，动力学和热化学分析已在CCSD（T）/ aug-cc-pVTZ // M06-2X / 6-311 ++ G（d， p）等级。在250–500 K的温度范围内，使用常规的过渡态理论和Eckart的隧道校正对所有反应通道的速率系数进行评估。我们计算出的速率系数与实验报告的速率系数相当吻合。CHF ₂ CH ₂ OH分子和C ^• F ₂ CH ₂ OH，CHF ₂ C ^• HOH和CHF ₂ CH ₂ O ^{•的形成热}自由基已首次报道。CHF ₂ CH ₂ OH的大气寿命，全球变暖潜势（GWP）和大气降解途径也已在本研究中确定。