Deuterated Energetic Materials: Syntheses, Structures and Properties

Luo, Zhongyang; Zhou, Jiajun; Li, Hao; Xia, Yuan-hua; Bai, Liangfei; Yang, Haijun

doi:10.2139/ssrn.4273046

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“…Deuterium substitution has been an important factor for many studies on TATB. Substitution in the amino position has been used to understand reactivity by IR studies [5,11,16], fragmentation and thermal decomposition patterns by mass spectrometry [17], thermal decomposition kinetics [11,16,18], other types of reactivity using spectroscopic methods [19][20][21], and overall structural effects in energetic materials [22]. Ab initio simulations on the initial decomposition mechanisms in TATB degradation included the deuterium kinetic isotope (KIE) for validation with experimental values [23].…”

Section: Introductionmentioning

confidence: 99%

Syntheses and characterization of isotopically labeled 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB)**

Racoveanu,

Coffee,

Panasci‐Nott

et al. 2023

Propellants Explo Pyrotec

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Synthesis and characterization of chemical analogues of TATB, where specific atoms in the structure have been isotopically substituted, are reported. 15N, 2H, and 18O have replaced the naturally occurring isotope distributions in the amino and/or the nitro attendant sites and 13C has replaced the carbon in the ring structure. A modified wet‐amination method was used to produce the analogues, and the isotopic replacements were performed by selective choice of labeled precursors. Four 15N‐labeled compounds (N replaced in the amino and nitro positions), two deuterium‐labeled compounds (hydrogens replaced on the amino groups), and one 13C‐labeled compound (C in the ring substituted) were synthesized of high isotopic and chemical purity. One partially labeled 18O‐labeled compound (O in the nitro position) was a result of incomplete labeling due to exchange reactions during synthesis. The compounds were characterized by various spectroscopic methods – mass spectrometry (MS), solid‐state nuclear magnetic resonance (SS‐NMR), infrared (FTIR), powder x‐ray diffraction (PXRD), and differential scanning calorimetry (DSC), depending upon the substitution. These compounds have been critical to the efforts in understanding the decomposition pathways of TATB when exposed to abnormal thermal environments.

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