全氟温室气体C_2F_6与H自由基脱氟反应机理研究

Theoretical Study on the Reaction Mechanism of C_2F_6 with H Radical

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C_2F_6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:C_2F_6+H→TS2→C_2F_5+HF是最佳的反应通道,生成的产物C_2F_5+HF的能量低于反应物C_2F_6+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。

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 in-trinsic 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 kj/mol.