Department of Xenobiotics Biochemistry, Institute of Biochemistry of Vilnius University, Sauletekio 7, LT-10257 Vilnius, Lithuania.
Int J Mol Sci. 2024 May 7;25(10):5099. doi: 10.3390/ijms25105099.
2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula = CHNO, is a completely nitrated aromatic ring 1,4-benzodioxane derivative. The convenient method of TNBD synthesis was developed (yield = 81%). The detailed structure of this compound was investigated by X-ray crystallography. The results of the thermal analysis (TG) obtained with twice re-crystallized material revealed the onset at 240 °C (partial sublimation started) and melting at 286 °C. The investigated material degraded completely at 290-329 °C. The experimental density of 1.85 g/cm of TNBD was determined by X-ray crystallography. The spectral properties of TNBD (NMR, FT-IR and Raman) were explored. The detonation properties of TNBD calculated by the EXPLO 5 code were slightly superior in comparison to standard high-energy material-tetryl (detonation velocity of TNBD-7727 m/s; detonation pressure-278 kbar; and tetryl-7570 m/s and 226.4 kbar at 1.614 g/cm, or 260 kbar at higher density at 1.71 g/cm. The obtained preliminary results might suggest TNBD can be a potential thermostable high-energy and -density material (HEDM).
2,3-二氢-5,6,7,8-四硝基-1,4-苯并二恶烷（TNBD），分子式为 CHNO，是一种完全硝化的芳香环 1,4-苯并二恶烷衍生物。开发了一种方便的 TNBD 合成方法（产率为 81%）。通过 X 射线晶体学研究了该化合物的详细结构。用两次重结晶材料进行热分析（TG）的结果表明，起始温度为 240°C（开始部分升华），熔点为 286°C。研究材料在 290-329°C 完全降解。通过 X 射线晶体学确定了 TNBD 的实验密度为 1.85g/cm。研究了 TNBD 的光谱性质（NMR、FT-IR 和 Raman）。EXPLO 5 代码计算的 TNBD 爆轰性能与标准高能材料特屈儿（TNBD-7727m/s 的爆速；TNBD-278kbar 的爆压；特屈儿在 1.614g/cm 时为 7570m/s 和 226.4kbar，或在更高密度 1.71g/cm 时为 260kbar）略有优势。初步结果表明，TNBD 可能是一种潜在的热稳定高能和高密度材料（HEDM）。
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