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1 Central European Journal of Energetic Materials

1 2013

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Tricyclic polyazine n-oxides as proposed energetic compounds

Politzer P., Lane P., Murray J. S.

Central European Journal of Energetic Materials

2013

Vol. 10, no. 3

305--323

In designing proposed new explosives, we seek a balance between high detonation performance and low sensitivity. Accordingly we focus upon (1) planar molecules, for better packing efficiency and reduced shear strain upon impact/ shock, (2) high nitrogen content, for greater density and enthalpy of formation, (3) N→O linkages rather than NO2 or ONO2 groups as sources of oxygen, and (4) presence of NH2 groups, if possible, to increase density and diminish sensitivity. Here we report the results of a computational assessment of three tricyclic polyazine N-oxides that essentially satisfy these structural criteria. Their predicted crystal densities range from 1.96 to 2.03 g/cm3. The calculated solid phase enthalpies of formation are between 135 and 314 kcal/mol. The computed detonation velocities and detonation pressures are similar to HMX for two of the compounds and significantly greater for the third, exceeding even CL-20. Impact sensitivities were estimated on the basis of (1) the free space available in the respective crystal lattices, and (2) the molecular surface electrostatic potentials. All three compounds are expected to be less impact sensitive than both HMX and CL-20. One of the three in particular is suggested to represent the best balance between detonation performance and sensitivity.