Dataset Information

Poly[[(?4-1,3,5-triamino-1,3,5-tride-oxy-cis-inositol)sodium] bromide].

ABSTRACT: In the structure of the title compound, {[Na(C6H15N3O3)]Br} n , the sodium cation and the bromide anion are both located on threefold rotation axes. The sodium cation is bonded to the three hy-droxy groups of one 1,3,5-triamino-1,3,5-tride-oxy-cis-inositol (taci) ligand, with the taci ligand residing around the same threefold rotation axis as the sodium ion. The coordination sphere of the sodium ion is completed by three amino groups of three neighbouring taci mol-ecules. Hence, this type of coordination constitutes a three-dimensional open framework with channels along the c axis which are filled with the bromide counter-anions. Each bromide ion forms three symmetry-related hydrogen bonds to both the hy-droxy and the amino groups of neighbouring taci ligands.

SUBMITTER: Reiss GJ

PROVIDER: S-EPMC3629471 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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Poly[[(μ4-1,3,5-triamino-1,3,5-tride-oxy-cis-inositol)sodium] bromide].

Reiss Guido J GJ Hegetschweiler Kaspar K

Acta crystallographica. Section E, Structure reports online 20130302 Pt 4

In the structure of the title compound, {[Na(C6H15N3O3)]Br} n , the sodium cation and the bromide anion are both located on threefold rotation axes. The sodium cation is bonded to the three hy-droxy groups of one 1,3,5-triamino-1,3,5-tride-oxy-cis-inositol (taci) ligand, with the taci ligand residing around the same threefold rotation axis as the sodium ion. The coordination sphere of the sodium ion is completed by three amino groups of three neighbouring taci mol-ecules. Hence, this type of coo ...[more]

PMID: 23633989

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Project description:The explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is of particular interest due to its extreme insensitivity to impact, shock and heat, while providing a good detonation velocity. To determine its fate under environmental conditions, TATB powder was irradiated with simulated sunlight and, in water, under UV light at 254 nm. The hydrolysis of particles submerged in neutral and alkaline solutions was also examined. We found that, by changing experimental conditions (e.g., light source, and mass and physical state of TATB), the intermediates and final products were slightly different. Mono-benzofurazan was the major transformation product in both irradiation systems. Two minor transformation products, the aci-nitro form of TATB and 3,5-diamino-2,4,6-trinitrophenol, were detected under solar light, while 1,3,5-triamino-2-nitroso-4,6-dinitrobenzene, 1,3,5-triamino-2,4-dinitrobenzene and mono-benzofuroxan were produced under UV light. The product identified as 3,5-diamino-2,4,6-trinitrophenol was identical to the one formed in the dark under alkaline conditions (pH 13) and in water incubated at either 50 °C or aged at ambient conditions. Interestingly, when only a few milligrams of TATB were irradiated with simulated sunlight, the aci-isomer and mono-benzofurazan derivative were detected; however, the hydrolysis product 3,5-diamino-2,4,6-trinitrophenol formed only much later in the absence of light. This suggests that the water released from TATB to form mono-benzofurazan was trapped in the interstitial space between the TATB layers and slowly hydrolyzed the relatively stable aci-nitro intermediate to 3,5-diamino-2,4,6-trinitrophenol. This environmentally relevant discovery provides data on the fate of TATB in surface environments exposed to sunlight, which can transform the insoluble substrate into more soluble and corrosive derivatives, such as 3,5-diamino-2,4,6-trinitrophenol, and that some hydrolytic transformation can continue even without light.

Dataset Information

Poly[[(?4-1,3,5-triamino-1,3,5-tride-oxy-cis-inositol)sodium] bromide].

Publications

Poly[[(μ4-1,3,5-triamino-1,3,5-tride-oxy-cis-inositol)sodium] bromide].

Similar Datasets

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