This article is cited in 1 paper

Quantum-chemical calculations of primary reactions of cyclopentadienone thermolysis

A. R. Gildina^ab, A. M. Mebel^c, Ya. A. Medvedkov^a, V. N. Azyazov<sup>ab

a</sup> Korolev Samara National Research University, Samara, 443086, Russia
^b Samara Department of the Lebedev Physical Institute, Russian Academy of Sciences, Samara, 443011, Russia
^c Florida International University, Miami, 33199, USA

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 C$_5$H$_4$O. The calculated energy barriers for two most probable paths of the C$_5$H$_4$O 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.

Keywords: combustion, pyrolysis, polycyclic aromatic hydrocarbons, cyclopentadienone, vinylacetylene, acetylene, propadienal, reaction path, density functional method, ab initio method.

UDC: 544.452.5+621.435.3

Received: 03.02.2017
Revised: 25.04.2017

DOI: 10.15372/FGV20180102

 English version: Combustion, Explosion and Shock Waves, 2018, 54:1, 9–15

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