Computed Heats of Formation of Three Tetraazapentalenes, A Tris(Nitrotriazolo)Triazine, and a Tricyclic Gem-Difluor-Amino/Tetranitramine.
Abstract
Computed heats of formation for 1 - 5. We have used our density functional procedure to compute the heats of formation of the compounds 1 - 5, proposed by W. Koppes and A. Stern (ONR). The vibrational energies were determined from the molecular stoichiometries. 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 14, 1996
- Accession Number
- ADA319355
Entities
People
- Jane S. Murray
- M. Edward Grice
- Peter Politzer
Organizations
- University of New Orleans