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(C_6H_4NO_2)2]_n·2nH_2O。配合物(C_(12)H_(12)CuN_2O_6,分子量为343.79),晶体属三斜晶系,空间群P_1,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)nm^3,Dc=1.732 cm^3,Z=1,F(000)=175,μ=1.69mm^(-1)。最终偏离因子R_1=0.0265,wR_2=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。
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-1 with： a =0.51239（9） nm, b=0.76278（13） nm, c = 0.92161（16） nm, 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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2012年第12期1471-1474,共4页
Computers and Applied Chemistry
基金
supported by the the the Fund of Hunan Provincial Natural Science Foundation of China(No.11JJ9006)
the Hunan Provincial innovative platform open fund project(11K009)
Science and Technology Committee of Hunan Province(2012WK3029,2012GK3031)
