Computational Analysis of some Properties Associated with the Nitro Groups in Polynitroaromatic Molecules

摘要

It is shown, for a group of polynitroaromatic compounds, that the measured impact and shock sensitivities correlate well with the electrostatic potential at the midpoint of the longest C-NO2 bond, as calculated from the carbon and nitrogen atomic charges. The latter were computed from ab initio SCF wavefunctions, based upon crystallographically determined molecular geometries. The SCF orbital energies support an earlier assignment of the two peaks corresponding to the 1s electrons of the -NO2 nitrogens in the X-ray photoelectron spectra of several of these compounds. The main peaks are believed to be those at the lower binding energies, with satellites at the higher energies.