Effect of Aluminum on 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) - A DFT Treatment

Abstract

DNNC is an explosive as well as an oxidant for propellants and pyrotechnics. It possesses C-NO2 and N-NO2 bonds. In the present study, DNNC and aluminum interaction has been investigated within the limitations of density functional theory at the level of unrestricted B3LYP/6-31++G(d,p). The composites having formula of DNNC+Al and DNNC+2Al are considered. Since aluminum has an unpaired electron in the ground state, various multiplicities arise for the composites of present interest. Some geometrical, physico chemical, quantum chemical and some spectral data have been obtained and discussed. The calculations within the constraints of the theory and the basis set employed have indicated that DNNC+Al (doublet) keeps its structural integrity but DNNC+2Al composite either in singlet or triplet case expels one of the geminally substituted NO2 groups. However, the aluminum atom in each case acquires different kind of charge. The N-NO2 bonds remain intact in the presence of aluminum.