Investigation of the 1-Acenaphthylene Reaction with Molecular Oxygen
A. A. Kuznetsova1,2, L. I. Krikunova1,2, D. P. Porfiriev1,2, V. N. Azyazov1, A. M. Mebel3
1Samara Departmentof the Lebedev Physical Institute, Russian Academy of Sciences, Samara, Russia
2Samara State Aerospace University
3Florida International University, Florida, USA
Keywords: polycyclic aromatic hydrocarbons, 1-acenaphthilene, oxidation, potential energy surface, rate constants, relative yields
Abstract
Results of a theoretical study of the reaction of 1-acenaphthylene 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 numerical scheme, which ensures chemical accuracy. The values of the rate constants and the relative yields 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 separation of atomic oxygen dominates at high temperatures and low pressures, while the channel leading to separation of carbon monoxide dominates at low temperatures and pressures.
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