A DFT study on TNGU isomers and aluminized cis-TNGU composites

Cis- and trans-1,3,4,6-tetranitroglycouril (TNGU, Sorguyl) have been considered for density functional treatment at the levels of B3LYP/6-31G(d,p) and B3LYP/cc-PVDZ. Cis-TNGU has been found to be more stable than its trans isomer. Then, mono and dialuminized (cis- TNGU + Al and cis-TNGU+2Al) have been subjected to theoretical treatment at the level of B3LYP/6-31 + G(d). The spin states of the aluminized cis-TNGU composites have been considered as well. Although, cis- TNGU + Al (doublet) is found to be structurally stable, cis- TNGU+2Al singlet and triplet composites undergo certain bond cleavages. Structural and some quantum chemical properties, IR-UV spectra etc. have been presented.