Environmental degradability of 1,2,3,4-tetrazine-1,3-dioxide-functionalized FOX-7 derivatives with high energy and low sensitivity: a computational evaluation
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We introduced 1,2,3,4-tetrazine-1,3-dioxide into the basic skeleton of FOX-7 together with amino, nitro, and N-oxide groups to design a new family of novel energetic compounds. Their detonation properties and impact sensitivity were evaluated. We designed their reasonable synthesis paths based on the systematic synthesis method. Then, we studied the reduction and oxidation abilities of the title compounds in the hydrated state to get more detailed insight in their environmental hazards. Finally, the compound with the best performance is selected as an example to study the degradation mechanisms to evaluate its environmental compatibility. The present theoretical studies may stimulate further experimental synthesis and environmental degradation evaluation of novel high-nitrogen energetic compounds.
KeywordsQuantum-chemical calculations FOX-7 derivatives Detonation performance Decomposition mechanisms Environmental degradation evaluation
This work was supported by NSAF Foundation of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No. U1530104) and National Natural Science Foundation of China (Grant No. 21773119).
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Conflict of interest
The authors declare that they have no conflict of interest.
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