Harnessing Theoretical Knowledge for Proactive Preparation against Peroxide-Based Explosives.

Peroxide-based compounds, notably triacetone triperoxide (TATP), have gained notoriety for their extensive use in terrorist activities as improvised explosive devices. The inherent volatility and ease of synthesis from readily available chemicals make these substances particularly appealing for illicit use. Furthermore, the growing concern is the increased risk of explosions and terrorist incidents linked to compounds with similar peroxide-based structures. This alarming trend underscores the urgent need for comprehensive research and understanding of these hazardous materials. In response, research on various possible peroxide structures is being conducted. Investigations using comprehensive quantum chemical calculations including density functional theory, molecular orbital analysis, and thermodynamic modeling provide explosive characteristics and NMR, IR, and Raman spectra for TATP substituted with various substituents and molecules containing peroxide structures, thereby linking preliminary hazard screening with molecular identification. Additionally, quantum chemistry-based mass spectrometry simulation through QCxMS analysis provides decomposition pathways and mass spectral predictions of peroxide structures as complementary identification fingerprints. These integrated computational methods can support conservative hazard prioritization of peroxide-structured explosives and improve detection-oriented identification capabilities.