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

Journal of Physical Chemistry & Eleectrochemistry

مقاله 3، دوره 2، شماره 2، خرداد و تیر 2014، صفحه 123-127   

نوع مقاله: Research Paper

تاریخ دریافت: 20 مهر 1392،  تاریخ پذیرش: 20 مهر 1392 

چکیده

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.

کلیدواژه‌ها

Propene؛ CCSD؛ H2 Elimination