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
Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE