Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 53, Issue 2, Pages 520-524Publisher
AMER CHEMICAL SOC
DOI: 10.1021/je700617n
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The quantitative impact of strong hydrogen bonding on the densities of energetic materials is discussed. On the basis of our new volume parameters designated for neutral high-energy density materials, the volume of each NH2 or NH group must be corrected by -8 angstrom(3) to Compensate for strong bonding: i.e., (1) when both carbon atoms vicinal to an NH2 or NH group have nitro groups or one C-NO2 and one N-oxide; or (2) if the molecule has C2 symmetry, e.g., at least two nitro and two NH2 groups in the vicinal position, two NH2 groups may be corrected by -8 angstrom(3) in total (exemplified by 1,1-diamino-2,2-dinitroethene (FOX-7), 2,4,6-triamino-3,5-dinitropyridine (Cambridge Crystallographic Data Centre (CCDC) Refcode: TIBMUM), 2,6-diamino-3,5-dinitropyrimidine (CCDC refcode: CIWMAW01, etc.); or (3) when some heterocycles (triazole, pyrazole, etc.) contain the fragment -NHNO2. For 261 explosives with an average density of 1.803 g.cm(-3), the mean absolute deviation (MAD) for the proposed current method is 0.026 g.cm(-3), and the mean relative absolute error is 1.5%.
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