论文部分内容阅读
[Li(NTO)(H_2O_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)(H_2O)_2] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P2_1/n with crystal parameters of α =0.7420(2) nm, b=0.344 9(1) nm, c=2.490 6(3) nm,β=94.89(1)°, Z=4, D_c=1.799 g.cm~(-3), V=0.635 nm~3,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. O_2 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.
The crystal structure of [Li (NTO) (H_2O)] was prepared by mixing the aqueous solution of 3-nitro-1,2,4-triazol- The crystal is monoclinic, space group P2_1 / n with crystal parameters of α = 0.7420 (2) nm, b = 0.344 9 (1) nm, c = 2.490 6 (3) nm, β = 94.89 (1) °, Z = 4, D_c = 1.799 g.cm -3, V = 0.635 nm -3, 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. O_2 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.