78944-74-8Relevant academic research and scientific papers
The reaction of C6H5 with CO: Kinetic measurement and theoretical correlation with the reverse process
Nam, Gi-Jung,Xia, Wensheng,Park,Lin
, p. 1233 - 1239 (2000)
Phenyl radicals play a pivotal role in the combustion of gasoline in which small aromatic hydrocarbons (BTEX) are added as antiknock agents (≤ 30%). The C6H5 radical is involved in the formation of PAH, which are precursors of soot. The kinetics of the C6H5 reactions with CO was studied by the cavity ring-down spectrometric technique at 295-500 K and 12-120 torr with argon as the carrier gas. To correlate the kinetic data with those of Solly and Benson, quantum chemical calculations were performed to provide the molecular and transition-state parameters for a more reliable prediction of the temperature and pressure effects on the rate constants for forward and reverse directions by using Rice-Ramsperger-Kassel-Marcus theory. Combination of the two sets of kinetic data yielded the heat of reaction, C6H5 + CO = C6H5CO (1), ΔH1°= -24.6 kcal/mole by the third-law method. This result, combined with the known heats of formation of the reactants, gave rise to the heat of formation of the benzoyl radical, 32.5 ± 1.5 kcal/mole at 0 K.
