Theoretical study on the reaction of atomic oxygen radical anion with propene

Abstract

The reaction mechanism of atomic oxygen radical anion (O −) with propene (CH 3CHCH 2) has been investigated at the QCISD(T)/6-311 + G(3df, 2p) level. Geometries were optimized using the B3LYP method with the 6-31 + G(d, p) and aug-cc-pVDZ basis sets, respectively. The multichannel pathways, e.g. the H-atom abstraction, proton abstraction, H 2 + abstraction, and oxide ion formation, were detailed. Based on the calculated barrier height and the relative stabilities of the products, it was concluded that the H-atom abstraction and oxide formation are the main channels. Meanwhile, the H-atom abstraction is a random process, while the proton is removed exclusively from the methyl group. These findings are in agreement with the experimental results available.