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

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.

本研究采用密度泛函理论（density functional theory, DFT）方法，在DFT-B3LYP及M06-2X/6-311++G(d,p)基组水平下，对双丙酮过氧化二（Diacetonediperoxide, DADP）衍生物展开了系统探究，并将其与其他多过氧化物类化合物进行了对比分析。本次研究涉及的衍生物包括3,6-二甲基-3,6-二氨基-1,2,4,5-四氧六环（DADPNH2）、3,6-二甲基-3,6-二硝基-1,2,4,5-四氧六环（DADPNO2）以及3,6-二甲基-3,6-双(三氟甲基)-1,2,4,5-四氧六环（DADP3F）。研究重点围绕通过几何结构与电子结构表征得到的爆轰性能与稳定性展开。模拟结果表明，DADP衍生物的敏感度低于部分其他有机过氧化物类化合物。此外，本研究借助EXPLO 5软件，基于材料密度与生成热，估算得到了爆热（Q）、爆速（D）以及爆压（P）等爆轰性能参数。结果显示，与传统炸药2,4,6-三硝基甲苯（2,4,6-trinitrotoluene, TNT；Q=5418 kJ·kg⁻¹，P=19.0 GPa，D=6950 m·s⁻¹）相比，DADPNO2展现出更优异的爆轰性能（Q=5543 kJ·kg⁻¹，P=23.7 GPa，D=7631 m·s⁻¹）。因此，DADPNO2可作为新型含能材料候选物。