3-硝基-1，2，4-三唑-5-酮二甲胺盐（CH3）2NH2^＋C2N4O3H^-的合成、晶体结构和量子化学研究

利用3-硝基-1，2，4-三唑-5-酮(NTO)的乙醇溶液与二甲胺的水溶液合成了 NTO的二甲胺盐(CH_3)_2NH_2~+C_2N_4O_3H~-，在二甲基甲酰胺(DMF)和甲醇的混合 溶剂（体积比为1:5）中培养出单晶。通过X射线单晶结构分析法测定分子结构和晶 体结构，晶体属单斜晶系，空间群为P2(1)/c，晶胞参数为：a=0.7116(1)nm, b=0. 8735(2) nm, c=1.3160(3)nm, β=101.12(2) °,V=0.8026(3)nm~3, D_c=1.450 g/cm~3, Z=4, F(000)=368。采取HF/6-31+G(d)和MP2/6-31+G(d)以及B3LYP/6- 31+G(d)方法对标题化合物进行了几何全优化，并对其成键情况、原子净电荷分布 及化合物的稳定性进行了分析。

Preparation, Crystal Structure and Theoretical Calculation of (CH_3) _2NH_2~+C_2N_4O_3H~-

(CH_3)_2NH_2~+ C_2N_4O_3H~- was prepared by mixing 3-nitro-l,2,4- triazol-5-one (NTO) etbanol solution and the dimethylamine aqueous solution. Single ciystals suitable for X-ray measurement were obtained by recrystallization with the mixed solvent of dimethyl formamide and methanol ( V:V = 1 : 5) at room temperature. The crystal is monoclinic, space group P2(l)/c with crystal parameters of a =0.7116(1) nm, b =0. 8735(2) nm, c = 1.3160 (3) nm, β= 101.12(2)°, V = 0.8026(3) nm~3, D_c = 1.450 g/cm~3, Z=4 and F(000) =368. The theoretical investigation of the title compound as stmeture unit was carried out by HF/6-31 + G(d), MP2/6-31 + G(d) and B3LYP/6-31 + G(d) methods, and the atomic net charges and the population analysis have been discussed.