Deciphering decomposition pathways of high explosives with cryogenic X-ray Raman spectroscopy.

ABSTRACT: We employed cryogenic X-ray Raman spectroscopy to investigate the early-stage decomposition of the high explosive molecule hexanitrohexaazaisowurtzitane (CL-20). By systematically varying the radiation dose under cryogenic conditions, we induced the decomposition of the molecule using ionizing radiation and observed the evolution of spectral features at the carbon, nitrogen, and oxygen K edges. Through extensive first-principles calculations, we identified key intermediates in the early stages of the decomposition process, resulting from C-C and C-N bond cleavage which leads to the opening of the internal cage structure. A detailed analysis of spectral trends and fingerprints provided evidence supporting N-NO₂ homolytic cleavage as the primary initial decomposition pathway. The

SUBMITTER: Paredes Mellone OA 

PROVIDER: S-EPMC12167991 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature