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铜(Ⅱ)盐与吡啶4-甲酸水溶液合成标题配合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P-1,晶胞参数:a=0.6310(3)nm,b=0.6906(3)nm,c=0.9234(6)nm,α=96.312(19)°,β=105.26(2)°,γ=113.353 (14)°,V=0.3458(3)nm~3,Z=1,D_c=1.824g/cm~3,μ(MoKα)=1.627 mm~(-1),F(000)=195,and R_1=0.0360,wR_2=0.1051 [对I>2σ(I)的衍射]和R_1=0.0361,wR2=0.1051(对所有的衍射)。共收集1803个数据,其中独立衍射点1226个,可观察衍射[I>2σ(I)]点1223个用于结构精修。中心Cu原子关于配基原子形成变形八面锥,分子间通过氢键作用形成三维网络结构。利用量子化学G98W程序,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。
The title complex was synthesized by copper (Ⅱ) salt and pyridine 4-formic acid aqueous solution. The complex was characterized by elemental analysis, IR and X-ray diffraction. The complex crystal belongs to triclinic system with space group P-1. = 0.6310 (3) nm, b = 0.6906 (3) nm, c = 0.9234 6 nm, α = 96.312 19 °, β = 105.26 ° 2, γ = 113.353 14 °, V = 0.3458 (3) nm ~ 3, Z = 1, D_c = 1.824g / cm ~ 3, MoKα = 1.627 mm -1, F 000 = 195, and R_1 = 0.0360 and wR_2 = 0.1051 [ I> 2σ (I)] with R_1 = 0.0361 and wR2 = 0.1051 (for all diffraction). A total of 1803 data were collected, of which 1226 were independent diffraction spots, and 1223 diffraction points [I> 2σ (I)] were observed for structural refinement. The center Cu atom forms a modified octahedral cone about the ligand atom, and the three-dimensional network structure is formed by hydrogen bonding between the molecules. The quantum chemistry G98W program was used to study the stability of the complex, the frontier molecular orbital composition and the energy in the Lanl2dz group.