Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study
datasetposted on 2021-03-30, 15:03 authored by Srivathsan P. Sundar, Saddam Al-Hammadi, Zhonghua Ren, Gabriel da Silva
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.
c-C 5 H 5Thermal Decomposition KineticsC 6 H 4indenyl decompositionindene pyrolysisrate coefficientspressure-dependent rate coefficient...kinetics investigationsTheoretical Study Quantum chemistryproduct setsmaster equation simulationsC 7 H 5C 4 H 2reaction rate theory calculationsC 2 H 2C 5 H 5Indenyl Radical