Theoretical considerations of secondary organic aerosol formation from H-abstraction of p-xylene

Reaction mechanism and modeling study for the oxidation by SO2 of o‐xylene and p‐xylene in Claus process

“…Grey et al experimentally investigated the reaction of OH with o ‐ and m ‐xylenes in a continuous stirred tank reactor, where the initiation of their oxidation was found to occur through H‐abstraction from the methyl or the phenyl groups by OH. With CBS‐QB3 level of theory, for H‐abstraction by OH from the methyl groups of o ‐ and p ‐xylenes, the transition states could not be found (as observed previously), but when optimized with M062X/6–311++G(d,p), a small energy barrier was found. A single point calculation with CBS‐QB3 was conducted on the optimized transition state structure from M062X, where small activation energies of 4.5 kJ/mol and 5.3 kJ/mol were found for o‐ and p‐ methylbenzyl formation, respectively.…”

BTXs Removal with Transition Metals Coated Beds, Considering the Plausible Reaction Mechanisms

“…Technol., 8 (4): 149-161, 2015 Fig. 5: Some reaction pathways of the BTXs and hydroxyl free radical (Albarran and Munguia, 2014;Benzinger, 2010;Golding et al, 2010;Hu et al, 2011;Huang et al, 2011;Nichipor et al, 2012;Qian et al, 2013;Volkamer et al, 2002;Zhao et al, 2005) hence, about toluene and m and p-xylenes two scenarios can be raised. One is toluene higher degradation on the surface of metallic nanoparticles and other is its more reaction potential with non-surface free radicals than m and p-xylenes which according to the reported higher reaction rate constant of m and p-xylenes with C OH (k = 23.4×10 12 and k = 23.4×10 12 ) (Martinez et al, 2014), the first scenario sound to be more probable.…”