Comparative Computational Analysis of Some Nitramine and Difluoramine Structures, Dissociation Energies and Heats of Formation
Abstract
Density functional methods have been used to compute the optimized geometries, dissociation energies and gas phase heats of formation of several difluoramines (in which the -NF2 is attached to a nitrogen) and the corresponding nitramines. The -NF2 groups are found to be pyramidal, in contrast to the planarity of the -NO2. In each instance, one N-F bond length is at least 0. 1 A longer than the other, while the N-N bonds are anomalously short. For the molecules and properties studied, the effects of -NO2 and -NF2 (on nitrogen) do not differ dramatically. Replacing >N-NO2 by >N-NF2 affects the dissociation energies of other N-NO2 and C-NO2 bonds only slightly (2 - 3 kcal/mole); however the N-NF2 bonds are 3 - 6 kcal/mole stronger than the N-NO2 that were replaced. The difluoramine heats of formation are less positive, by 15 - 17 kcal/mole, than those of the corresponding nitramines. Nitramines, 1,1-Difluorohydrazines, Dissociation energies, Heats of formation, Structures.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 03, 1994
- Accession Number
- ADA286196
Entities
People
- M. Edward Grice
- Monica C. Concha
- Pat Lane
- Paul C. Redfern
- Peter Politzer
Organizations
- University of New Orleans