Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds
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چکیده
منابع مشابه
Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds.
The chemical mechanisms involved in the decomposition of trinitroethyl compounds were studied for both aliphatic and aromatic derivatives using density functional theory calculations. At first, in the case of 1,1,1-trinitrobutane, used as a reference molecule, two primary channels were highlighted among the five investigated ones: the breaking of the C-N bond and the HONO elimination. Then, the...
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Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AMI and Stewart's PM3 methods. Correlations of heats ...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2014
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c3cp54719a