期刊论文

中文

计算机与应用化学

1001-4160

2012

29

12

1471-1474

10.3969/j.issn.1001-4160.2012.12.015

Acknowledgment The studies were 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）and Science and Technology Committee of Hunan Province （2012WK3029, 2012GK3031 ）

本校为第一机构

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(C6H4NO92]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:α=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=1.69 mm-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.

The title complex has been synthesized with pyridine carboxylic acid and the copper hydroxide in the solvent mixture of water and methanol. It crystallizes (C_(12)H_(12)CuN_20_6, 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, a=74.921(3), β=84.404(3). y=71.413(2); V=329.62(10) nm~3, Dc=1.732 cm~3, Z=1, F(000)=175, μ=1.69 mm~(-1), R_1=0.0265, wR_2=0.0711. The crystal structure shows that the copper atom is coordinated with four oxygen atoms and nitrogen atoms from two pyridine carboxylic aci...