Study of the thermal C-C and C-H bond cleavage in the aromatic molecules : acenaphthene and acenaphthylene

Abstract EN

The thermal decomposition of the two aromatic hydrocarbons Acenaphthene and Acenaphthylene is studied applying the open shell semiempirical (Hartree-Fock) PM3 method.

In this study all internal coordinates were varied, except the coordinate chosen to describe the reaction.

All possible intermediates were considered on describing the reaction scheme.

The preferred reaction path was assigned on the basis of comparing the activation energies of the different paths.

The treatment shows that the preferred reaction paths lead to the formation of acetylene as a final product.

This result is similar, but in the reverse direction, to former theoretical and experimental results reported in the literature, which showed that acetylene is a basic building unit within the natural formation reactions of Polycyclic Aromatic Hydrocarbon molecules.