Design of new aliphatic azido nitro compounds as plasticizer: an initial exploration on AFCTEE (1-azido-formic acid 1,1,1-trinitro-ethyl ester)

摘要

To explore new high-energy azido nitro compounds as plasticizers for propellants, AFCTEE (1-azido-formic acid 1,1,1-trinitro-ethyl ester) was designed and studied using density functional theory. The predicted density of AFCTEE, 1.90 gcm(-3), is comparable to that of HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) and much higher than that of general organic azido compounds. AFCTEE possesses higher energetic properties and chemical stability than the promising azido nitro plasticizer DAMNP (1,3-diazido-2-methyl-2-nitropropane) and the conventional plasticizer NG (nitroglycerine), and it has a moderate thermal stability. The pyrolysis of AFCTEE starts from the rupture of C-NO2 and then the breakage of N-N-2 via Curtius rearrangement. This work is the initial exploration for AFCTEE, aiming at the energetics, spectra (IR, NMR, and UV), stability, and decomposition mechanism. Compared with DAMNP, the advantages of superior energetic properties and chemical stability suggest AFCTEE is a promising energetic azido nitro compound and is worth further investigation.