Journal
CHEMICAL ENGINEERING JOURNAL
Volume 410, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2020.128148
Keywords
1,2,3-Triazole; Catenated nitrogen chains; Regiochemistry; Energetic materials
Categories
Funding
- National Natural Science Foundation of China [22075023]
- China Postdoctoral Science Foundation [2020 M670168]
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Two energetic molecules with different linear and branched N8 structures were synthesized, showing a significant difference in decomposition temperatures despite having the same chemical formula and azo functionality. Analysis based on single crystal X-ray diffraction and theoretical investigations revealed that regional heterogeneity causing difference in charge distribution is the main factor contributing to the varying stabilities of these molecules.
Two energetic molecules possessing a linear and branched N8 structure were synthesized based on the oxidative coupling of N-aminotriazoles. Despite the same chemical formula and azo functionality, the decomposition temperatures (T-d) of these two regioisomers reflect a gap of more than 80 degrees C. Based on the data of single crystal X-ray diffraction, comparative investigation associated with the bond length and stacking pattern rationalize the different properties of density and molecular stability. Theoretical analyses, e.g., charge distribution and Hirshfeld surface, were carried out subsequently to gain more insight into the regiochemistry of catenated nitrogen-atom chains. The difference of charge distribution between two molecules caused by regional heterogeneity is the main reason for their different stabilities.
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