Abstract:
:In advanced oxidation processes (AOPs), the detailed degradation mechanisms of a typical explosive of 2,4-dinitrotoluene (DNT) can be investigated by the density function theory (DFT) method at the SMD/M062X/6-311+G(d) level. Several possible degradation routes for DNT were explored in the current study. The results show that, for oxidation of the methyl group, the dominant degradation mechanism of DNT by hydroxyl radicals (•OH) is a series of sequential H-abstraction reactions, and the intermediates obtained are in good agreement with experimental findings. The highest activation energy barrier is less than 20 kcal mol-1. Other routes are dominated by an addition-elimination mechanism, which is also found in 2,4,6-trinitrotoluene, although the experiment did not find the corresponding products. In addition, we also eliminate several impossible mechanisms, such as dehydration, HNO3 elimination, the simultaneous addition of two •OH radials, and so on. The information gained about these degradation pathways is helpful in elucidating the detailed reaction mechanism between nitroaromatic explosives and hydroxyl radicals for AOPs. Graphical Abstract The degradation mechanism of an important explosive, 2,6-dinitrotoluene (DNT), by the hydroxyl radical for advanced oxidation progresses.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Zhou Y,Yang Z,Yang H,Zhang C,Liu Xdoi
10.1007/s00894-017-3277-0subject
Has Abstractpub_date
2017-04-01 00:00:00pages
139issue
4eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3277-0journal_volume
23pub_type
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