Computed Heat of Formation and Impact Sensitivity of a New Dinitro-N-fluorotriazole.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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The dinitro-N-fluorotriazole 1 has recently been synthesized 1 and characterized crystallographically 2. We now report our computed heat of formation and impact sensitivity for 1. The gas phase heat of formation was calculated using our density functional procedure 3. It was converted to the solid phase value by means of eq. 1, delta Hsub f solid delta Hsub f gaseous - delta Hsub 1 in which delta Hsub is the heat of sublimation. Delta Hsub and the impact sensitivity, hsub 50, were obtained by means of correlations that we have developed between these properties and computed quantities related to electrostatic potentials on molecular surfaces 4,5. The latter were calculated at the ab initio HFSTO-5GHF3-21G level. jg p3
- Inorganic Chemistry
- Organic Chemistry
- Physical Chemistry