Prediction of Explosive Performance Properties of z-DBBD and Its Isomers by Quantum Chemical Computations

• Published in: Journal of energetic materials Vol. 31; no. 3; pp. 203 - 216
• Main Authors: Tuerker, L, Varis, S
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis Group 01-07-2013; Taylor & Francis Ltd
• Subjects: Chemical compounds; Correlation analysis; Derivatives; detonation; DFT; Dissociation energy; Energetic materials; explosive; HMX; Isomers; Molecular structure; Quantum chemistry; Quantum physics; RDX; TACOT; z-DBBD
• ISSN: 0737-0652; 1545-8822
• DOI: 10.1080/07370652.2012.700995

Theoretical studies have been performed on TACOT, its benzofuroxan derivative z-DBBD, and three different isomers of z-DBBD. The corrected absolute and relative total energies of the geometry-optimized structures were calculated at the theoretical level of B3LYP/6-31G(d,p). The bond dissociation energies were correlated with sensitivity. Mulliken electronegativities (χ
M
) and chemical hardness (η) were obtained by employing frontier molecular orbitals at the HF/6-31G(d,p)//B3LYP/6-31G(d,p) theoretical level. Detonation performance analyses for z-DBBD (4,11-dinitro[
1
,
2
,
5
]-oxadiazolo[3,4-e][
1
,
2
,
5
]oxadiazolo[3′,4′:4,5]benzotriazolo-[2,1-a]benzotriazol-6-ium inner salt 1,8-dioxide), its presently considered isomers, and TACOT were performed. The results showed that the performance of all compounds (compounds 1-4) was as good as that of RDX. The power index results showed that z-DBBD and its isomers were better than TACOT, RDX, and HMX. Compounds 1-4 are all reasonable candidates for high-energy-density materials (HEDMs).