Computational Investigation of the Structures and Relative Stabilities of Amino/Nitro Derivatives of Ethylene
Abstract
Eight amino and/or nitro derivatives of ethylene have been investigated computationally at the density functional B3P86/6-31+G** level. The molecular geometries and relative stabilities reflect the varying roles of "push-pull" electronic delocalization and intramolecular hydrogen bonding. The same two factors affect, to varying extents, the computed C-NO2 and C-NH2 bond dissociation energies, which are also presented, as are the heats of formation, vaporization and sublimation of the three diaminodinitroethylenes. The potential of the latter as energetic compounds is briefly discussed.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 27, 1998
- Accession Number
- ADA343005
Entities
People
- J. S. Murray
- M. C. Concha
- M. Edward Grice
- P. Lane
- P. Politzer
Organizations
- University of New Orleans