Dinitro Derivatives of 3,6,7,8-tetraazatricyclo[11,5. 11,5.12,4. 12,4]octa-1,4-diene – A DFT Treatment

Abstract

Nitramines constitute an important class of explosive materials. In the present study three isomeric dinitro derivatives (nitramines) of the title structure have been investigated quantum chemically within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Certain energies, quantum chemical and spectral properties of these three isomeric dinitro derivatives of the parent tetraazatricyclo structure have been obtained and discussed.