Branching ratios and incubation times in the thermal decomposition of methyl radicals: Experiments and theory

A consistent chemical mechanism for oxidation of substituted aromatic species

“…Several possible products have been proposed for the decomposition of the benzyl radical, such as C 4 H 4 + C 3 H 3 , C 5 H 5 + C 2 H 2 [24,25], and the formation of H atoms and C 7 H 6 fragments [26][27][28][29][30][31][32]. In recent ab initio quantum calculations, da Silva et al [20] report that fulvanallene (C 7 H 6 ) is the major product upon benzyl radical decomposition.…”

High temperature stability of larger aromatic compounds

“…From such comparisons the rate constant for the unimolecular decomposition of toluene can be calculated assuming an initial thermal distribution. A comparison with the experimental results of Eng et al [4] on the decomposition of toluene in a shock tube is presented Fig. 2.…”

“…For the toluene system, there is a wealth of experimental data. We will be principally concerned with fits to the experimental data of Eng et al [4] on this molecule. Recently, Klippenstein et al [5] have given a detailed theoretical treatment of the decomposition process.…”

CH3 + Cl = CH3Cl: RRKM/master equation modeling

“…The structure and frequencies for CH 3 Cl were taken from Dickson et al [16] and those for CH 3 from Eng et al [17]. 2.…”

“…3. Frequencies and moments of inertia for the transition states were taken to be those of the CH 3 Cl moiety described earlier and CH 3 [17].…”