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- W2410326407 abstract "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 CH 3 OOH with hydroxide anion has been investigated by direct dynamics simulations at PBE0/6-311+G(d,p) level of theory. Two products channels, CH 3 OO − + H 2 O and H 2 O + CH 2 O + HO − , are observed. 44% formed CH 3 OO − + H 2 O, the major product reaction channel observed in experiment, 27% formed HO − + CH 2 O + H 2 O 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 CH 3 OO − + H 2 O and H 2 O + CH 2 O + HO − were formed, instead of the more exothermic products H 2 O + CH 2 (OH)O − as predicted by the intrinsic reaction coordinate (IRC)." @default.
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- W2410326407 date "2016-08-01" @default.
- W2410326407 modified "2023-10-17" @default.
- W2410326407 title "The non-IRC mechanism of OH anion reaction with CH3OOH revealed by direct dynamics simulations" @default.
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- W2410326407 doi "https://doi.org/10.1016/j.comptc.2016.06.001" @default.
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