Theoretical insights into the synthesis mechanism of two
amino-substituted derivatives of FOX-7
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.