Accession Number : ADA320719

Title :   Computed Heats of Formation of Three Diazapentalenes, and Two Gem-Dinitro/Gem-Difluoramino Analogues of RDX.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

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

PDF Url : ADA320719

Report Date : 24 JAN 1997

Pagination or Media Count : 4

Abstract : We have used our density functional procedure 1 to compute the heats of formation of the compounds 1 - 5. 1 and 2 have been prepared by R. Schmitt and J. Bottaro at SRI and 3 is under consideration. The syntheses of 4 and 5 are being pursued by T. Axenrod (CUNY). The vibrational energies were determined from the molecular stoichiometries 2. The density functional calculations give the gas phase heat of formation, which we convert to the solid state value by subtracting the heat of sublimation. The latter is obtained by means of the relationship that we have developed between the heat of sublimation and the computed electrostatic potential on the molecular surface 3.

Descriptors :   *COMPUTATIONS, *RDX, *HEAT OF FORMATION, DENSITY, VIBRATION, ENERGY, VAPOR PHASES, ELECTROSTATICS, HEAT OF SUBLIMATION.

Subject Categories : Organic Chemistry
      Physical Chemistry
      Ammunition and Explosives
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE