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

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 (χM) 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 materia...