Comparative Computational Analysis of Some Nitramine and Difluoramine Structures,Dissociation Energies and Heats of Formation

摘要

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