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氯化镍与N,N′-二羧甲基-苯并咪唑合成配合物Ni(N,N′-二羧甲基-苯并咪唑)2·(H2O)4,经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体学参数:三斜晶系,空间群P1,晶体学数据:a=0.735 52(3)nm,b=0.942 83(5)nm,c=0.964 64(5)nm,α=81.758(2)°,β=96.817(6)°,γ=78.312(2)°,V=0.633 65(5)nm3,Z=1,Dc=1.564g/cm3,μ(MoKα)=0.838cm-1,F(000)=310,R1=0.0272,wR2=0.0718[对I>2σ(I)的衍射]和R1=0.027 7,wR2=0.072 2(对所有的衍射)。共收集2 058个数据,其中独立衍射点2 058个,可观察衍射[I>2σ(I)]点2 017个用于结构精修。配体与Ni原子通过羧基氧原子进行配合。中心镍原子与配位原子形成畸变八面体构型。利用量子化学G98W软件,对其结构进行优化,在Lanl2dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。
Ni (N, N’-dicarboxymethyl-benzimidazole) 2 · (H2O) 4 was synthesized from nickel chloride and N, N’-dicarboxymethyl-benzimidazole. Elemental analysis showed that IR and X - ray diffraction characterization of the molecular structure, the compound crystallographic parameters: triclinic, space group P1, the crystallographic data: a = 0.735 52 (3) nm, b = 0.942 83 (5) nm, c = 0.964 64 ) nm, α = 81.758 (2) °, β = 96.817 (6) °, γ = 78.312 (2) °, V = 0.633 65 (5) nm3, Z = 1, Dc = 1.564 g / cm3, ) = 0.838 cm -1, F (000) = 310, R1 = 0.0272, wR2 = 0.0718 [diffraction for I> 2σ (I)] and R1 = 0.0277 and wR2 = 0.072 2 for all diffraction. A total of 2 058 data were collected, of which 2 058 were independent diffraction spots, and 2 017 points of diffraction [I> 2σ (I)] were observed for structural refinement. The ligand and the Ni atom are coordinated by the carboxyl oxygen atom. The central nickel atoms and coordination atoms form a distorted octahedral configuration. The quantum chemistry G98W software was used to optimize its structure and to study the stability of complex, frontier molecular orbital composition and energy in the Lanl2dz group.