THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS

AUTOR(ES)

Miao, Zongcheng; Li, Junmei; Fan, Guoliang; Yi, Luan

FONTE

Quím. Nova

DATA DE PUBLICAÇÃO

2020-06

RESUMO

Diacetonediperoxide (DADP) derivatives were investigated with density functional theory (DFT) methods at the DFT-B3LYP and M06-2X/6-311++G (d, p) levels and were also compared with other multi-peroxidic compounds. The investigated derivatives were 3,6-dimethyl-3,6-diamine-1,2,4,5-tetraoxane (DADPNH2), 3,6-dimethyl-3,6-dinitro-1,2,4,5-tetraoxane (DADPNO2), and 3,6-dimethyl-3,6-bis(trifluoromethyl)-1,2,4,5-tetraoxane (DADP3F). The investigations were focused on detonation performance and stability which were determined according to geometrical and electronic structure. The results of the simulation revealed that DADP derivatives are less sensitive than some other organic peroxidic compounds. In addition, detonation performance, including explosion heat (Q), detonation velocity (D), and detonation pressure (P), was estimated according to density and heat of formation using EXPLO 5 software. The results revealed that DADPNO2 has better detonation performance (Q = 5543 kJ kg-1, P = 23.7 GPa, D = 7631 m s-1) compared with traditional explosive 2,4,6-trinitrotoluene (TNT; Q = 5418 kJ kg-1, P = 19.0 GPa, D = 6950 m s-1). Therefore, it is a novel candidate for use as an energetic material.

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