[KSCI] Korea Science Citation Index Service

http://dx.doi.org/10.5012/bkcs.2014.35.4.989

Computational Study on Spirocyclic Compounds as Energetic Materials (I)

Seok, Won K. (Department of Chemistry, Dongguk University)

Publication Information

Bulletin of the Korean Chemical Society / v.35, no.4, 2014 , pp. 989-993 More about this Journal

Abstract

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 $C_2$ symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 $g/cm^3$ 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, $P_{C-J}$ = 127 kbar for compound 1, D = 7871 m/s, $P_{C-J}$ = 307 kbar for compound 2, and D = 6975 m/s, $P_{C-J}$ = 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.

Keywords

Strained-ring; Oxoaza compounds; High-performing energetic materials;

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Times Cited By KSCI : 1 (Citation Analysis)

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