H۲ Elimination and C-C Bond Cleavage of Propene: A Theoretical Research

Propene dissociation channels were characterized by ab initio CCSD(T)/۶-۳۱۱++g(d,p) calculations. Inthis work the detailed mechanism of propene dissociation to C۲H۴+CH۲, C۲H۲+H+CH۳, C۲H۲+CH۴ andC۳H۳+H۲+H have been investigated. According to our calculations, ten fragments can be classified intofive dissociated channels. Our results point out that two mechanisms come into play in the H۲ eliminationchannels. These channels are responsible for the formation of CH۲CCH. The C-C bonds rupture occurthrough three different channels.

Keywords:

Propene , CCSD , H۲ Elimination