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Kinetic Study on the Isomerization and Decomposition of the Alkenyl Radicals of 2,4,4-Trimethyl-1-pentene
The pressure- and temperature-dependent rate coefficients for the isomerization and decomposition of alkenyl radicals of 2,4,4-trimethyl-1-pentene (JC8H16) were obtained using the RRKM/ME method. The potential energy surfaces (PESs) were calculated at the DLPNO-CCSD/CBS//M06-2X/6-311G(d,p) level. Uncertainty analysis of dominant reactions was conducted. In addition, the Metcalfe model was modified using our calculated rate coefficients.
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