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氯化镍与吡啶-2,6-二甲酸(H_2pydc)反应,合成六配位镍配合物[Ni(Hpydc)_2]·3(H_2O),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:单斜晶系,空间群P2(1)/n,晶体学数据:a=1.36774(14)nm,b=1.00348(10)nm,c=1.375 87(14)nm,β=115.135 0(10)°,V=1.7096(3)nm~3,Z=4,Dc=1.729 g/cm~3,μ,(MoKα)=1.202 cm~(-1),F(000)=912,R_1=0.0362,wR_2=0.093 3[对I>2σ(I)的衍射]和R_1=0.0510,wR_2=0.1004(对所有的衍射)。共收集9064个数据,其中独立衍射点3018个,可观察衍射[I>2σ(I)]点2293个用于结构精修。配合物的Ni(Ⅱ)原子关于配基原子形成变形八面体。利用量子化学G98W软件,在Lan12dz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 (Hpydc) 2] 3 (H_2O) was synthesized by the reaction of nickel chloride with pyridine-2,6-dicarboxylic acid (H_2pydc). The molecular structure was characterized by elemental analysis, IR and X-ray diffraction The crystallographic parameters of the compound are: monoclinic, space group P2 (1) / n, crystallographic data: a = 1.36774 (14) nm, b = 1.00348 (10) nm, c = 1.37587 β = 115.135 0 (10) °, V = 1.7096 (3) nm ~ 3, Z = 4 and Dc = 1.729 g / cm ~ = 912, R_1 = 0.0362, wR_2 = 0.093 3 [diffraction for I> 2σ (I)] and R_1 = 0.0510 and wR_2 = 0.1004 for all diffraction. A total of 9,064 data were collected, of which 3018 were independent diffraction spots, and 2293 points of diffraction [I> 2σ (I)] were observed for structural refinement. The Ni (Ⅱ) atom of the complex forms a distorted octahedron with respect to the ligand atom. The quantum chemistry G98W software was used to study the stability of the complex, the frontier molecular orbital composition and energy of the Lan12dz group.