Temperature and pressure dependent product distribution of the addition of CN radicals to C2H4

Abstract

The temperature and pressure dependent product distribution of the C₂H₄ + CN reaction is investigated using RRKM-master equation analyses over extended temperature and pressure ranges, including an extended error analysis of the predicted yields. At low pressures, formation of C₂H₃CN + H is the dominant product, while at higher pressures above 10⁵ Pa collisional stabilization of C₂H₄CN radicals becomes the major channel. Some other products are formed in the fall-off region and in high-temperature conditions, but their summed contribution never exceeds 20%. The formation of HCN + C₂H₃ from the title reaction was investigated in detail, both by direct H-abstraction and an addition–elimination mechanism. No significant HCN + C₂H₃ formation is predicted at temperatures below 1000 K, in contrast to an earlier experimental investigation; this discrepancy is discussed.