摘要：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.
