H2 Elimination and C-C Bond Cleavage of Propene: A Theoretical Research

Propene dissociation channels were characterized by ab initio CCSD(T)/6-311++g(d,p) calculations. In this work the detailed mechanism of propene dissociation to C2H4+CH2, C2H2+H+CH3, C2H2+CH4 and C3H3+H2+H have been investigated. According to our calculations, ten fragments can be classified into five dissociated channels. Our results point out that two mechanisms come into play in the H2 elimination channels. These channels are responsible for the formation of CH2CCH. The C-C bonds rupture occur through three different channels.