Hui Liu, Fang Wang, Guixiang Wang
Aug 15, 2012
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0
Influential Citations
28
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Journal
Journal of Computational Chemistry
Abstract
The NH2, NO2, N3, NHNO2, and ONO2 substitution derivatives of PYX (2,6‐bis(picrylamino)‐3,5‐dinitropyridine) were studied at the B3LYP/6‐31G** level of density functional theory. The sublimation enthalpies and heats of formation (HOFs) in gas phase and solid state of these compounds were calculated. The theoretical predicted density (ρ), detonation pressure (P), and detonation velocity (D) showed that these derivatives have better detonation performance than PYX. The effects of substituent groups on HOF, ρ, P, and D were discussed. The order of contribution of various groups to P and D was ONO2 > NO2 > NHNO2 > N3 > NH2. Sensitivity was evaluated using the frontier orbital energies, bond orders, bond dissociation enthalpies (BDEs), and characteristic heights (h50). The trigger bonds in the pyrolysis process for these PYX derivatives may be Ring‐NO2, NHNO2, or ONO2 varying with the substituents. The h50 of most compounds are larger than that of CL‐20, and those of NH2, NO2, and most ONO2 derivatives are larger than that of RDX. The BDEs of the trigger bonds of all but the ONO2 derivatives are sufficiently large. Taking both detonation performance and sensitivity into consideration, some derivatives of PYX may be good candidates of explosives. © 2012 Wiley Periodicals, Inc.