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Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study
Srivathsan P Sundar1, Saddam Al-Hammadi1, Zhonghua Ren1
1Department of Chemical Engineering, The University of Melbourne, Melbourne, Victoria 3010, Australia.
Abstract:
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.
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