Computed Properties of 1 ,1-Diamino-2,2-Dinitroethylene
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 15, 1997
- Accession Number
- ADA329356
Entities
People
- M. Edward Grice
- Monica C. Concha
- Pat Lane
- Peter Politzer
Organizations
- University of New Orleans