Investigation of the 1-Acenaphthyl Reaction with Molecular Oxygen

Results of a theoretical study of the reaction of 1-acenaphthyl oxidation by molecular oxygen are presented. The molecular parameters and relative energies are obtained with the use of the G3(MP2,CC)//B3LYP/6-311G(d,p) composite method, which ensures chemical accuracy. The values of the rate constants and the relative branching ratios of reaction products are calculated with kinetic accuracy for various conditions within the framework of the RRKM theory with the MESS package. The proposed mechanism includes competing reactions paths, where the channel leading to abstraction of atomic oxygen dominates at high temperatures and low pressures, while the channel leading to abstraction of carbon monoxide dominates at low temperatures and low pressures.