Energies and molecular parameters involved in the reaction of CH + 1, 3-butadiene

This research is devoted to the problem of environmental pollution. The study of various pathways that reduce emissions of fuel combustion products into the Earth's atmosphere is still important today. Therefore, the reaction of the 1,3-butadiene molecule with the CH radical was investigated in the work. Cyclopentadiene can form as a result of the interaction of the initial reactants. Given the fact that cyclopentadiene is a five-membered compound, this study allowed us to reveal the mechanisms of the formation of five-membered ring molecules. It is relevant because the formation of polycyclic aromatic hydrocarbons (PAHs) as a major challenge of combustion physics and chemistry begins with the formation of five- and six-membered rings. PAHs, the aromatic precursors of soot, are carcinogens. Thus, cyclopentadiene is one of the main structures that play an important role in the kinetics of the soot formation. Since the processes of soot and PAHs formations are not fully understood, the soot formation during combustion is an actual problem of the use of organic fuels [1, 2].