【摘要】 在甲醇水混合溶剂中,以α-吡啶甲酸为配体与氢氧化铜合成了标题配合物[Cu（C₆H₄NO₂）2]_n·2nH₂O。配合物(C₁₂H₁₂CuN₂O₆,分子量为343.79),晶体属三斜晶系,空间群P₁,晶胞参数:a=0.51239（9）nm,b=0.76278（13）nm,c=0.92161（16）nm,α=74.921（3）,β=84.404（3）°,γ=413（2）,V=329.62（10）nm³,Dc=1.732 cm³,Z=1,F（000）=175,μ=1.69mm^-1。最终偏离因子R₁=0.0265,wR₂=0.0711。晶体结构表明:铜原子与2个α-吡啶甲酸4个氧原子,2个氮原子配位,形成六配位的变形四面体结构。本文对该配合物进行了量子化学计算。更多还原

【Abstract】 The title complex has been synthesized with pyridine carboxylic acid and the copper hydroxide in the solvent mixture of water and methanol.It crystallizes(C₁₂H₁₂CuN₂O₆,Mr=343.79)in Triclinic space group P^-1with:a=0.51239（9）nm,6=0.76278（13）nm,c = 0.92161（16） did,α=74.921（3）,β=84.404（3）°,γ=71.413（2）;V=329.62（10）nm³,Dc=1.732 cm³,Z=1,F（000）=175,μ=1.69 mm^-1,R₁= 0.0265,wR₂ =0.0711. The crystal structure shows that the copper atom is coordinated with four oxygen atoms and nitrogen atoms from two pyridine carboxylic acid molecules,forming a distorted octahedral coordination geometry.The stability,some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated.更多还原