Accession Number : ADA319355
Title : Computed Heats of Formation of Three Tetraazapentalenes, A Tris(Nitrotriazolo)Triazine, and a Tricyclic Gem-Difluor-Amino/Tetranitramine.
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 : ADA319355
Report Date : 14 NOV 1996
Pagination or Media Count : 4
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.
Descriptors : *TRIAZINES, *HEAT OF FORMATION, DENSITY, VIBRATION, COMPUTATIONS, ENERGY, VAPOR PHASES, SURFACES, FLUORINE, ORGANIC COMPOUNDS, MOLECULAR PROPERTIES, ELECTROSTATICS, STOICHIOMETRY, SOLID STATE CHEMISTRY, NITRAMINES, NITROGEN COMPOUNDS, HEAT OF SUBLIMATION.
Subject Categories : Organic Chemistry
Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE