Journal Details

1. Reaction of phenyl radicals towards propionaldehyde and butyraldehyde over the temperature range of 200-2000 K.

P. Gupta & B. Rajakumar.  Chem. Phys. Lett, 2020, 758, 137915.

The reactivity of phenyl radical towards propionaldehyde and butyraldehyde was investigated by the CVT/SCT/ISPE method using the energetics computed at the CCSD(T)//B3LYP/cc-pVTZ level of theory over the temperature range of 200–2000 K. The rate coefficients (k × 1014 cm3 molecule−1 sec−1) for two aldehydes were computed to be 7.7 and 15.2 at 298 K. The branching ratios explained the contribution of H-abstraction reaction channels to the global reactivity. The degradative mechanism explained the formation of acids, aldehydes, and peroxy nitrates. The reactivity of these aldehydes towards phenyl radicals was also compared with their reactivity towards other atmospheric oxidants.