3-硝基-1,2,4-三唑-5-酮二甲胺盐(CH_3)_2NH_2^+C_2N_4O_3H^-的合成、晶体结构和量子化学研究

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

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 (CH3 ) 2 NH+ 2 C2 N4O3 H-,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 =0 873 5 ( 2 )nm ,c =1 3 160 ( 3 )nm ,β =10 1 12( 2 )° ,V =0 80 2 6( 3 )nm3 ,Dc=1 45 0g/cm3 ,Z =4,F( 0 0 0 ) =3 68.采取HF/ 6 3 1+G(d)和MP2 / 6 3 1+G(d)以及B3LYP/6 3 1+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。

(CH3)(2)NH2+ C2N4O3H- was prepared by mixing 3-nitro-1,2,4-triazol-5-one (NTO) ethanol solution and the dimethylamine aqueous solution. Single crystals 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(1)/c with crystal parameters of a = 0.7116(1) nm, b = 0.8735(2) nm, c = 1.3160 (3) nm, beta = 101.12(2)degrees, 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 structure 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.