Preparation, crystal structure and quantum chemical investigation of [Li(NTO) (H_2O)_2]

Li(NTO)(H2O)2] was prepared by mixing the aqueous solution of 3-nitro-1, 2, 4-triazol-5-one (NTO) and lithium hydroxide. The crystal structure of Li(NTO)(H2O)2] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P21/n with crystal parameters of a = 0.742 0(2) nm, b = 0.344 9(1) nm, c = 2.490 6(3) nm, β = 94.89(1)° Z = 4, Dc= 1.799 g· cm-3, V = 0.635 nm3,μ = 1.591 cm-1, F(000) =392. The final R is 0.051. The MNDO MO calculation shows that the coordinate bonds of title compound possess certain extent of covalent character. O2 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.