Реакция распада циклопентадиенона, инициированная атомом водорода

Abstract

The reaction C5H4O+H is the important step in the process of degradation of polycyclic and monocyclic aromatic radicals. The geometries, vibrational frequencies, potential energies of the reagents, products and intermediates and transition states of this reaction has been calculated with the help of the quantum chemical CCSD(T)-F12/ccpVTZ-f12//B3LYP/6-311G** method. The results show that the reaction goes with the addition of hydrogen to cyclopentadienone, followed by isomerization and decomposition to carbon mono1ide and C4H5 isomer. Afterwards, C4H5 decomposes into C4H4 + H, and C2H3 + С2H2. This degradation prevents production of polycyclic aromatic hydrocarbons (PAHs), which are precursors of soot in combustion systems.