【摘要】 采用密度泛函B3PW91方法,在6-311++g（d,p）基组水平研究了全氟气体C₂F₆与H自由基的脱氟反应机理。通过振动频率和内禀反应坐标（IRC）分析证实了各过渡态的准确性,获得了3条可能的反应通道。结果表明:C₂F₆+H→TS2→C₂F₅+HF是最佳的反应通道,生成的产物C₂F₅+HF的能量低于反应物C₂F₆+H的能量,是放热反应,该反应通道需要克服的能垒高度为130.6 k J/mol,是三条反应通道中最低的,不管从动力学还是热力学角度上分析都是最有利的。更多还原

【Abstract】 The density function method B3PW91/6-311++g（ d,p） was employed to study the reaction mechanism of C₂F₆ and H radical.Optimized geometries of reactants,transition states and products were verified by the analysis of vibration frequency and intrinsic reaction coordinate（ IRC）.The results indicate that three possible reaction paths are obtained.The path C₂F₆+H→TS2→C₂F₅+HF is the main reaction and product C₂F₅+HF is the main products by the lowest energy barrier of 130.6 k J/mol.更多还原