摘要
[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.
[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.
作者
SONG Jirong , CHEN Zhaoxu , XIAO Heming , HU Rongzu and LI Fuping Department of Chemical Engineering, Northwest University, Xi’ an 710069, China
Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
Xi’an Modern Chemistry Research Institute, Xi’ an 710065, China
