Effect of magnesium or/and titanium on NTO molecule – A DFT study

Magnesium or/and titanium composites of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) have been investigated within the restrictions of density functional theory at the levels of B3LYP/6-31++G(d,p) and 6‑311++G(2df,2p). The results indicate that the composites considered are exothermic and favorable in terms of Hº and Gº values. Also they are electronically stable. Various structural, quantum chemical and spectral (IR and UV-VIS) data are collected and discussed. The metals in the structures of the composites acquire some partial positive charges, such that the titanium being more positive than the magnesium in each case. In some of the composites, titanium atom and the nitro group of NTO undergo a kind of complex formation.