Abstract
Organic peroxides are temporary reservoirs for oxidizing radicals and are involved in the formation of acid rain, so it is important to remove them in the atmosphere. The elimination reaction of CH3OOH with hydroxide anion has been investigated by direct dynamics simulations at PBE0/6-311+G(d,p) level of theory. Two products channels, CH3OO−+H2O and H2O+CH2O+HO−, are observed. 44% formed CH3OO−+H2O, the major product reaction channel observed in experiment, 27% formed HO−+CH2O+H2O and remaining 29% trajectories went back to the reactants. The simulations reveal that two reaction channels occur by both direct and indirect events and dominate by the direct mechanism. The non-IRC behavior is found for this reaction, that the much higher energy non-IRC products CH3OO−+H2O and H2O+CH2O+HO− were formed, instead of the more exothermic products H2O+CH2(OH)O− as predicted by the intrinsic reaction coordinate (IRC).
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