Theoretical insight into reaction mechanisms of 2,4-dinitroanisole with hydroxyl radicals for advanced oxidation processes.

Abstract

The detailed degradation mechanism of an insensitive explosive, 2,4-dinitroanisole (DNAN), in advanced oxidation processes (AOPs) was investigated computationally at the M06-2X/6-311 + G(d,p)/SMD level of theory. Results obtained show that the addition-elimination reaction is the dominant mechanism. The phenol products formed can continue to be oxidized to… (More)
DOI: 10.1007/s00894-018-3580-4

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