Quantum-Chemical Calculations of Primary Reactions of Cyclopentadienone Thermolysis
A. R. Gildina1,2, A. M. Mebe3, Ya. A. Medvedko1, V. N. Azyazov1,2
1Samara National Research University named after Academician S. P. Korolev, Samara, 443086 Russia
2Lebedev Physical Institute, Russian Academy of Sciences, Samara, 443011 Russia
3Florida International University, 33199 Miami, USA
Keywords: горение, пиролиз, полициклические ароматические углеводороды, циклопентадиенон, винилацетилен, ацетилен, пропадиенал, реакционный путь, метод функционала плотности, метод ab initio, combustion, pyrolysis, polycyclic aromatic hydrocarbons, cyclopentadienone, vinylacetylene, acetylene, propadienal, reaction path, density functional method, ab initio method
Abstract
Quantum-chemical calculations by the CCSD(T)-F12/vtz-f12В method are used to find the geometric structure and determining the frequency of oscillations and the energy of reactants, products, transitional states, and reactions of decomposition of C5H4O. The calculated energy barriers for two most probable paths of the C5H4O pyrolysis reaction, which are equal to 96.3 and 96.5 kcal/mole, confirm that pyrolysis proceeds at a high temperature, and the most probable decomposition products are vinylacetylene and carbon monoxide. The formation of such products as cyclobutadiene, acetylene, and propadienal can be explained by realization of the energetically beneficial path.
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