ABSTRACT To determine degradation products formed by exposure of TATB to ionizing radiation, a computational and experimental study is presented. Thermochemical and spectral data have been calculated using DFT at the MH06-HF/aug-cc-pVTZ level which suggest the formation of the cation radical derivative of TATB. Irradiated TATB samples showed the widely reported yellow-to-green discoloration, with measured CIE L*, a*, b* and RGB values correlating with total dose. Trace quantities of a mono-furazan derivative were detected by HPLC-MS; the discoloration is not attributed to this, but rather to the presence of a paramagnetic species (i.e., the cation), as detected by ESR measurements. Recrystallized irradiated TATB samples reverted to their original color, further suggesting it is the cation radical that is responsible for color change.

中文翻译：

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进一步了解电离辐射下 TATB 的变色

摘要 为了确定 TATB 暴露于电离辐射而形成的降解产物，提出了一项计算和实验研究。已经使用 MH06-HF/aug-cc-pVTZ 水平的 DFT 计算了热化学和光谱数据，这表明形成了 TATB 的阳离子自由基衍生物。经辐照的 TATB 样品显示出广泛报道的黄绿色变色，测量的 CIE L*、a*、b* 和 RGB 值与总剂量相关。通过 HPLC-MS 检测到痕量的单呋咱衍生物；变色不是由于这个，而是由于顺磁性物质（即阳离子）的存在，如通过 ESR 测量检测到的。重结晶的辐照 TATB 样品恢复到原来的颜色，进一步表明是阳离子自由基导致颜色变化。