Preparation, crystal structure and quantum chemical investigation of [Li(NTO)(H2O)(2)]

[Li(NTO)(H2O)(2)] was prepared by mixing the aqueous solution of 3-nitro-1, 2, 4-triazol-5-one (NTO) acid lithium hydroxide. The crystal structure of [ LI(NTO)(H2O)2] was determined by single crystal diffraction analysis. The c rystal is monoclinic, space group P2(1)/n with crystal parameters of a = 0. 742 0(2) nm, b = 0.344 9(1) nm, c = 2.490 6(3) nm, beta = 94.89(1)(.), Z = 4, D-c = 1.799 g(.) cm(-3), V = 0.635 nm(3), mu = 1.591 cm(-1), F(000) = 39 2. The final R is 0.051. The MNDO MO calculation shows that the coordinate bonds of title compound possess certain extent of covalent character. O-2 a tom of NTO anion is bonded to Li atom; the nitro group will be lost first w hen NTO is decomposed.