Accession Number : ADA305775

Title :   Computed Heat of Formation and Impact Sensitivity of a New Dinitro-N-fluorotriazole.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Murray, J. S. ; Grice, M. E.

PDF Url : ADA305775

Report Date : 07 MAR 1996

Pagination or Media Count : 3

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

Descriptors :   *COMPUTATIONS, *IMPACT, *SENSITIVITY, *HEAT OF FORMATION, QUANTUM CHEMISTRY, VAPOR PHASES, GASES, SURFACES, FLUORINE, MOLECULAR PROPERTIES, ELECTROSTATIC CHARGE, CRYSTALLOGRAPHY, SOLID PHASES, NITRO RADICALS, AZOLES, HEAT OF SUBLIMATION.

Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE