Vibrational spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene

Abstract

The mid-infrared (4000-400 cm −1) spectra in KBr matrix of the title compound (TATB) and four of its isotopic derivatives have been analysed for the purpose of vibrational assignments. The relative simplicity of the spectra, in conjunction with the various isotopic shifts, indicates that thirteen of the seventeen principal spectral features can be attributed to vibrational modes originating in the amino- and nitro-moieties; the remaining four bands to skeletal vibrations. In comparison with spectra of aniline and nitrobenzene, the assignments are consistent with predicted spectral changes due both to hydrogen-bonding and to the presence of canonically electron-withdrawing and electron-donating substituents.