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Theoretical insights into the synthesis mechanism of two amino-substituted derivatives of FOX-7
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  • fangjian shang,
  • ting wang,
  • yinhua ma,
  • Meiheng Lv
fangjian shang
Binzhou University
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ting wang
Binzhou Polytechnic
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yinhua ma
Dalian Maritime University
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Meiheng Lv
Shenyang University of Chemical Technology
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Abstract

FOX-7 is a typical high-energy and low-sensitivity material. Due to the unique “push-pull” nitroenamine structure, abundant derivatives with good performance can be synthesized. DFT method is used to study the synthesis mechanism for two FOX-7 amino-substituted derivatives. The synthesis mechanism of amino-substituted derivative MTNzA is cyclization followed by isomerization, which is different from the pathway of isomerization followed by cyclization proposed by previous authors. Carbohydrazide is tend reacted with two FOX-7 to produce BADCh, rather than ring formation with one FOX-7.