期刊论文

Synthesis, Structure and Quantum Chemistry of Carboxyl Oxygen-Bridged Dinuclear Complex [CuNa(nta)H2O]

中文

化学通报

0441-3776

2005

1

1-5

本校为第一机构

通过H3nta(H3nta=nitriloriacetic acid))与铜离子反应合成标题配合物[CuNa(nta)H2O],经X 射线衍射测定该配合物的晶体结构,晶体属正交晶系,空间群为 P2(1)2(1)2(1),晶胞参数:a=0.7531(4)nm,b=0.9853(5)nm,c=1.2521(6)nm,V=0.9290(8)nm3,Z=4,Dx=2.092g·cm-3,μ(MoKα)=24.18cm-1,F(000)=588,R1=0.0331,wR2=0.0610.配合物中Cu-O键键长为0.1945~0.2344nm、Cu-N键长为0.2083nm,Na-O键长为0.2264~0.2360nm,中心铜原子和钠原子分别与配位原子形成变形八面体和变形三角双锥构型.用G98程序以HF/LanL2dz基组对铜钠双核配合物进行了量化计算,得原子轨道贡献信息.

The complex [CuNa(nta)H2O] has been synthesized in aqueous solution by H3nta and copper(II), where H3nta=nitriloriacetic acid. The crystal structure of the complex has been determined by X-ray diffraction. It belongs to orthorhombic system, space group P2(1)2(1)2(1).The cell parameters are:a=0.7531(4)nm, b=0.9853(5)nm, c=1.2521(6)nm, V=0.9290(8)nm3, Z=4, Dx=2.092g · cm3, μ(MoKα)=24.18cm-1, F(000)=588, R1=0.0331, wR2=0.0610. The bond distances of Cu-O, Cu-N and Na-O are 0.1945~0.2344nm, 0.2083nm and 0.2264~0.2360nm, respectively. The copper-c...