[Li（NTO）(H<sub>2</sub>O<sub>2</sub>]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<sub>...[Li（NTO）(H<sub>2</sub>O<sub>2</sub>]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<sub>2</sub>O）<sub>2</sub>] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P2<sub>1</sub>/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<sub>c</sub>=1.799 g.cm<sup>-3</sup>, V=0.635 nm<sup>3</sup>,μ= 1.591 cm<sup>-1</sup>, 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<sub>2</sub> atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.展开更多
文摘[Li（NTO）(H<sub>2</sub>O<sub>2</sub>]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<sub>2</sub>O）<sub>2</sub>] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P2<sub>1</sub>/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<sub>c</sub>=1.799 g.cm<sup>-3</sup>, V=0.635 nm<sup>3</sup>,μ= 1.591 cm<sup>-1</sup>, 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<sub>2</sub> atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.
