Computational study on the mechanisms and kinetics of the CH 2 =CHCH 2 I with OH reaction

The potential energy surface for the reaction of OH with CH 2 ═CHCH 2 I has been studied at the CCSD(T)//M06-2X/6-311++G(d,p) level of theory. Three different reaction entrances were revealed, namely, terminal-C addition, central-C addition, and H-abstraction, leading to CH 2 OHCHCH 2 I (IM1), CH 2 CHOHCH 2 I (IM2), and H 2 O + C 3 H 4 I, respectively. Several conceivable decomposition and isomerization channels were also examined for IM1 and IM2. The total and individual rate constants were calculated by using multichannel RRKM and TST theories over a wide range of temperatures (200–3000 K) and pressures(10 −14 –10 14 Torr).