Computed Heats of Formation of Three Diazapentalenes, and Two Gem-Dinitro/Gem-Difluoramino Analogues of RDX.
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 24, 1997
- Accession Number
- ADA320719
Entities
People
- Jane S. Murray
- M. Edward Grice
- Peter Politzer
Organizations
- University of New Orleans