New trace of secondary organic aerosol from oxidation of acetonitrile with radical hydroxyl

Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7–177.5 K) and computational (T = 10–400 K) kinetic study

“…This indicates that both DFT methods supply similar geometries for the stationary points. The potential barrier heights are also in relatively good agreement with the CCSD(T)-F12//B3LYP/6-311++G(3df,3pd) calculations carried out by Alihosseini et al 52 who reported barriers of 5.30 and 1.36 kcal mol −1 for TSa and TSb, respectively, with a difference between barriers of 3.94 kcal mol −1 .…”

“…The rate coefficient k 1a ( T ) was calculated using TST with the Wigner correction to take tunnelling into account. At room temperature their calculation agreed well with the measurements from Harris et al 40 and Andersen et al 48 More recently, Alihosseini et al 52 found 12 viable routes along the PES of the OH + CH 3 CN reaction. Only the rate coefficient k 1a ( T ) was calculated using TST, at atmospheric pressure over the temperature range of 200–2500 K. In this temperature range, a non-Arrhenius behaviour of k 1a ( T ) was predicted, however the authors fitted the data to a conventional Arrhenius equation which gives a very poor representation of individual k 1a ( T ) (see Fig.…”

“…Only the rate coefficient k 1a ( T ) was calculated using TST, at atmospheric pressure over the temperature range of 200–2500 K. In this temperature range, a non-Arrhenius behaviour of k 1a ( T ) was predicted, however the authors fitted the data to a conventional Arrhenius equation which gives a very poor representation of individual k 1a ( T ) (see Fig. 5 in Alihosseini et al 52 ). Furthermore, k 1a (298 K) is about two orders of magnitude higher (2.17 × 10 −12 cm 3 s −1 ) than previous investigations either experimental or theoretical.…”

Theoretical Insight into the Mechanism and Selectivity in Manganese-Catalyzed Oxidative C(sp3)–H Methylation

“…It is found that this process benefits from the presence of AcOH that acts as a carrier of the OH • radical, and without AcOH assistance, the O–O bond cleavage is energetically more demanding (Figure S2). According to Yousefian, the CH 3 CN solvent can easily capture OH • ; however, our calculations show that the barrier of the O–O bond cleavage with CH 3 CN as the carrier of OH • radical is estimated to be 18.1 kcal/mol (Figure S3).…”

Redox effects in Cu, Co or Fe in oxides nanocrystals with high catalytic activity for the acetonitrile combustion

“…Acetonitrile (CH 3 CN) is a volatile organic compound that has received attention in recent years due to its potential atmospheric pollution index. There are different sources of acetonitrile in the atmosphere, one of them is from biomass burning [18]. Significant amounts of acetonitrile are also found in the exhaust gases in industrial plants for the production of acrylonitrile, drawing attention to their removal because of their high potential risk to the environment.…”