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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

Computational Study on Spirocyclic Compounds as Energetic Materials (I)
Won K. Seok
Strained-ring, Oxoaza compounds, High-performing energetic materials
The molecular structures of 2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (1) and its dinitro derivative, 2,6- dinitro-2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (2), were fully optimized without symmetry constraints at HF/6-31G* level of theory. A bisected conformation with respect to the ring is preferred with a C2 symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 g/cm3 using PM3/ VSTO-3G calculations from the molecular volume. The heat of formation was calculated for two compounds at the CBS-4M level of theory. The detonation parameters were computed using the EXPLO5 software: D = 6282 m/s, PC-J = 127 kbar for compound 1, D = 7871 m/s, PC-J = 307 kbar for compound 2, and D = 6975 m/s, PC-J = 170 kbar for 60% compound 2 with 40% TNT. Specific impulse of compound 1 in aluminized formulation when used as monopropellants was very similar to that of the conventional ammonium perchlorate in the same formulation of aluminum.
989 - 993
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