Accession Number : AD0771118

Title :   Quantum Mechanical Studies on Chemical Reactivity and Ballistic Chemistry. V. Correlation of Observed Thermal Stabilities and Impact Sensitivities for N-Picrylazole Derivatives with Indo Oxidation Energies.

Descriptive Note : Memorandum rept.,

Corporate Author : BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD

Personal Author(s) : Schroeder,Michael A.

Report Date : NOV 1973

Pagination or Media Count : 27

Abstract : INDO calculations have been carried out on a series of azoles and C-nitroazoles, and the resulting calculated oxidation energies have been compared with literature values for DTA (differential thermal analysis) thermal stabilities and impact sensitivities of the corresponding N-picryl compounds. Plots of the difference (thermal stability-melting point vs INDO in oxidation energies for these compounds resemble the correlation of oxidation energy vs impact sensitivity; this makes sense if impact-detonation begins in small pockets where energy is concentrated to the point where the material resembles a liquid or dense vapor more than it does a solid. In addition to these insights into the relationship between thermal stability and impact sensitivity in these compounds,the results of this study are most encouraging with regard to the potential usefulness of MO calculations to the practical ballistician. (Modified author abstract)

Descriptors :   *AZOLES, *NITROBENZENES, *THERMAL STABILITY, CHEMICAL REACTIONS, MOLECULAR ORBITALS, OXIDATION, ENERGY, IMPACT, SENSITIVITY, MELTING POINT, ORGANIC NITROGEN COMPOUNDS, EXPLOSIVES, MOLECULAR ENERGY LEVELS

Subject Categories : Ammunition and Explosives
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE