Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study

Quantum chemistry and statistical reaction rate theory calculations have been performed to investigate the products and kinetics of indenyl radical decomposition. Three competitive product sets are identified, including formation of a cyclopentadienyl radical (c-C5H5) and diacetylene (C4H2), which h...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (13), p.2782-2790
Main Authors: Sundar, Srivathsan P, Al-Hammadi, Saddam, Ren, Zhonghua, da Silva, Gabriel
Format: Article
Language:English
Subjects:
A: Combustion and Plasma Chemistry
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Summary:Quantum chemistry and statistical reaction rate theory calculations have been performed to investigate the products and kinetics of indenyl radical decomposition. Three competitive product sets are identified, including formation of a cyclopentadienyl radical (c-C5H5) and diacetylene (C4H2), which has not been included in prior theoretical kinetics investigations. Rate coefficients for indenyl decomposition are determined from master equation simulations at 1800–2400 K and 0.01–100 atm, and temperature- and pressure-dependent rate coefficient expressions are incorporated into a detailed chemical kinetic model for indene pyrolysis. Indenyl is found to predominantly decompose to o-benzyne (o-C6H4) + propargyl (C3H3), with lesser amounts of fulvenallenyl (C7H5) + C2H2 and c-C5H5 + C4H2.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.1c01000