Accession Number : ADA329356

Title :   Computed Properties of 1 ,1-Diamino-2,2-Dinitroethylene

Descriptive Note : Technical rept.

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Grice, M. E. ; Concha, Monica C. ; Lane, Pat

PDF Url : ADA329356

Report Date : 15 AUG 1997

Pagination or Media Count : 9

Abstract : For 1,1-diamino-2,2-dinitroethylene, (H2N)2C=C(NO2)2, computational techniques have been used to predict its solid, liquid and gas phase heats of formation, its heats of vaporization and sublimation, its specific impulse, the C-NO2 and C-NH2 bond strengths, and its molecular geometry. There is significant intramolecular hydrogen bonding as well as electron delocalization, both of which stabilize the molecule and increase the C-NO2 and C-NH2 dissociation energies; this is expected to diminish the compound's impact and shock sensitivities.

Descriptors :   *COMPUTATIONS, *CHEMICAL PROPERTIES, *ORGANIC NITROGEN COMPOUNDS, *ENERGETIC PROPERTIES, HYDROGEN BONDS, IMPACT, LIQUIDS, SOLIDS, VAPOR PHASES, GASES, ETHYLENE, ELECTRONS, SHOCK, MOLECULAR STRUCTURE, MOLECULE MOLECULE INTERACTIONS, NITROGEN OXIDES, SPECIFIC IMPULSE, HEAT OF VAPORIZATION, HEAT OF FORMATION, HEAT OF SUBLIMATION.

Subject Categories : Organic Chemistry
      Physical Chemistry
      Numerical Mathematics
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE