摘要
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 coordinated complex, [ Cu（C6H4NO2 ）2（H2O）4], consists of Cu atoms coordinated to two trans pyridylcarboxylate ligands, coordinated through the N atoms, and four water ligands. The molecular and crystal structure was determined by single-crystal X-ray diffraction. The results indicate that the complex crystal is triclinic with space group P-1 and unit cell parameters：α=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,Dc=1.824g/cm^3,μ（MoKα）=1.627mm^-1,F（000）=195,and R1=0.0360,wR2=0.1051. The Cu atom lies on a centre of symmetry. Extensive inter-complex hydrogen bonding occurs between the water ligands and the carboxylate groups, resulting in a three-dimensional network.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第4期504-506,共3页
Computers and Applied Chemistry
基金
衡阳市科技局一般资助(2008KG35)项目
湖南省重点建设学科和湖南省教育厅重点资助(06A009)项目
关键词
铜配合物
晶体结构
量子化学
copper complex, crystal structure, quantum chemistry
