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运用密度泛函方法B3LYP/6-311+G(2df,2p)//B3LYP/6-31G(d)对文献[1]提出的Titan大气中可能生成环氧乙烷的五个反应在不同的温度和压强条件下进行了热力学计算和分析,发现:a)所有反应的反应焓变和吉布斯自由能变都小于零,反应都是放热反应,具有较大的自发反应趋势;在低温下反应的平衡常数很大,数据显示反应在低温下正向进行的自发反应趋势更大。b)对比生成环氧乙烷的同素异构体:乙醛和乙烯醇的计算结果,可以预测到在Titan大气的低温环境中自然合成环氧乙烷是很有可能的.
Using the density functional method B3LYP / 6-311 + G (2df, 2p) // B3LYP / 6-31G (d), five reactions of possible oxidation of ethylene oxide in Titan’s atmosphere proposed in [1] Thermodynamics calculation and analysis were carried out under the conditions of temperature and pressure. It was found that: a) the reaction enthalpy change and Gibbs free energy change of all reactions are less than zero, the reaction is exothermic reaction with a large spontaneous reaction trend; at low temperature The equilibrium constant for the next reaction is very large and the data show a greater tendency for spontaneous reactions to proceed positively at low temperatures. b) Comparing the alloxan-producing allotropes of acetaldehyde with vinyl alcohol, it is predicted that it is possible to synthesize ethylene oxide naturally in the Titan atmosphere at low temperature.