全氟异丁腈分解反应机理

摘要

采用密度泛函理论,对全氟异丁腈的可能分解反应通道进行了理论研究,计算得到了反应势能面上各稳定点的几何结构,同时完成了简谐振动频率分析,并通过内禀反应坐标理论计算了最小能量路径,大量的CF3自由基、CN自由基、CF自由基会发生复杂的化学反应,生成CF3CN等.CF3CN的电气强度是SF6的1.58,绝缘气体C4F7N分解产物CF3CN拥有如此高的电气强度对于保证电气设备的绝缘性是非常有利的.研究结果表明,生成CF3CN+CF为主反应通道,生成CF3+FCNC为次反应通道为次要通道.%In this paper,theoretical study of the possible decomposition reaction pathways of C4F7 N by means of the Density Functional Theory,and calculate the equilibrium geometries of the stable points on the reaction Potential Energy Surface,and the harmonic vibration frequencies analysis is completed.The minimum energy path (MEP) is obtained by The intrinsic reaction coordinate (IRC) theory.A lot of CF3,CN and CF radical can occur many complex chemical reaction formed CF3CN.The electrical strength of CF3CN is 1.58 times that of SF6.CF3CN have such high electrical strength is beneficial for increase insulation of electrical equipment.The reaction channel to yield CF3CN + CF is the major channel.The reaction channel to yieldCF3 + FCNC is the minor channel.