Mechanism And Kinetic Study For The Reaction Of Allyl Cyanide With Cl Atom In The Presence Of O-2

The reaction mechanism and kinetics for allyl cyanide (denoted as AC) with Cl atom in the presence of triplet O2 have been investigated using QCISD(T)//BH&HLYP theoretical approaches with 6-311++G(d,p) basis set. Ab initio calculations predict that addition pathways are more energetically favorable than those hydrogen abstraction pathways. The rate coefficients for the initial addition and hydrogen abstraction pathways have been studied in the 220-340 K temperature range using the conventional transition state theory. At 298 K, the computed total rate constant is 6.70 x 10-10 cm3 molecule- 1 s- 1, which is in agreement with the experimental value available. Based on the potential energy surface (PES) information and rate constant calculations, the major degradation product of AC initiated by Cl atom in the presence of triplet O2 is ClCH2C(O)CH2CN, and HC (O)CHClCH2CN is estimated as secondary product. The formation of HC(O)CH2CN, ClCH2C(O)H, HC(O)Cl, HC (O)CN, HCHO and ClC(O)CH2CN cannot contribute much to the final product distribution.