1-氨基-1-肼基-2，2-二硝基乙烯(AHDNE)的合成、晶体结构和理论计算

Preparation, Crystal Structure and Theoretical Calculation of 1-Amino-1-hydrazino-2,2-dinitroethene

利用1,1-二氨基-2,2-二硝基乙烯(FOX-7)和水合肼在水体系中合成了1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE),并在甲醇溶液中培养出可用于X射线衍射的单晶.晶体属正交晶系,空间群为Pnma,晶胞参数为:a=0.6283(4)nm,b=0.7713(5)nm,c=1.2280(8)nm,α=β=γ=90°,V=0.5950(7)nm3,Dc=1.821g/cm3,μ=0.171mm-1,F(000)=336,Z=4,R1=0.0489,wR2=0.1456.选取标题化合物的一个结构单元作为初始模型,运用Gaussian03程序,在6-311+G(d)的基组水平上,用HF,MP2以及B3LYP三种计算方法对标题化合物进行了几何全优化,并对其成键情况及自然键轨道(NBO)进行了分析.

1-Amino-1-hydrazino-2,2-dinitroethene （AHDNE） was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283（4） nm, b=0.7713（5） nm, c= 1.2280（8） nm, α=β=γ=90°, V=0.5950（7） nm3, Dc= 1.821 g/cm^3,μ=0.171 mm^-1, F（000）=336, Z=4, R1=0.0489, and wR2=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311 ＋G（d）, MP2/6-311 ＋ G（d） and B3LYP/6-311 ＋G（d） methods, and the atomic charges and natural bond orbital were analyzed.