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以Ni(Ac)2.4H2O、乙腈和三乙胺在甲醇溶液中通过溶剂热法合成得到标题配合物[Ni(BEI)2].H2 O(BEI:二乙酰亚胺)。通过元素分析、红外光谱、X射线单晶衍射等方法对配合物结构进行了表征。该晶体属于方斜晶系,空间群为Pbca,晶胞参数为a=0.740 10(6)nm,b=1.297 91(13)nm,c=1.405 19(16)nm,α=90.00°,β=90.00°,γ=90.00°,V=1.349 8(2)nm3,Z=4,Dc=1.454Mg/m3,F(000)=624;最终偏差因子R1=0.054 8,wR2=0.162 3(对I>2θ(I)的衍射点)和R1=0.081 5,wR2=0.179 1(对所有衍射点)。依据晶体结构数据使用Gaussian 03W程序对配合物进行了量子化学计算,探讨了配合物结构单元的分子轨道能量、原子净电荷布居规律和成键特征,分析了其活性原子并预测了其稳定性。分析结果表明,配合物基态较稳定,中心镍原子周围的价键属于共价键范畴,电荷布局分析结果与晶体测定结果一致。
The title complex [Ni (BEI) 2] .H 2 O (BEI: diacetimide) was synthesized by solvothermal method using Ni (Ac) 2.4H2O, acetonitrile and triethylamine in methanolic solution. The structure of the complex was characterized by elemental analysis, infrared spectroscopy and single crystal X-ray diffraction. The crystal belongs to the orthorhombic system with space group Pbca. The unit cell parameters are a = 0.740 10 (6) nm, b = 1.297 91 (13) nm, c = 1.405 19 = 90.00 °, γ = 90.00 °, V = 1.349 8 (2) nm3, Z = 4, Dc = 1.454Mg / m 3, F (000) = 624; final deviation factor R1 = 0.054 8, wR2 = 0.162 3 I> 2θ (I)) and R1 = 0.081 5, wR2 = 0.179 1 (for all diffraction spots). Quantum chemical calculations of the complexes were performed using Gaussian 03W program based on the crystal structure data. The molecular orbital energies, the laws of the atomic net charge and the bonding characteristics of the structural units were discussed. The active atoms were analyzed and their stability was predicted . The analytical results show that the ground state of the complex is stable, the valence bonds around the central nickel atom belong to the covalent bond domain, and the charge distribution analysis results are consistent with the crystal determination results.