Computed Heat of Formation and Impact Sensitivity of a New Dinitro-N-fluorotriazole.
Abstract
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 H(sub f) (solid) = delta H(sub f) (gaseous) - delta Hsub (1) in which delta Hsub is the heat of sublimation. Delta Hsub and the impact sensitivity, h(sub 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 HF/STO-5G//HF/3-21G level. jg p3
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 07, 1996
- Accession Number
- ADA305775
Entities
People
- J. S. Murray
- M. Edward Grice
- Peter Politzer
Organizations
- University of New Orleans