4-吡啶-3-苯甲酸构筑的三维Cu(Ⅱ)配合物及理论计算  

One 3D Cu(Ⅱ) complex based on 4-pyridin-3-yl-benzoic acid and theoretical computation

作　　者：唐龙[1] 吴亚盘[1] 付峰[1] 魏清渤[1] 曹佳[1] 郭海康[1] 

机构地区：[1]延安大学化学与化工学院陕西省化学反应工程重点实验室,延安716000

出　　处：《四川大学学报（自然科学版）》2013年第1期110-114,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：陕西省教育厅专项科研基金(2010JK905;2010JK903)

摘　　要：采用水热法合成了一种新型配合物[Cu2(4,3-pybz)4(H2O)]n(1)(4,3-pybz=4-吡啶-3-苯甲酸),通过X-射线单晶衍射测定了晶体结构,并用元素分析、红外光谱、热分析等技术对其进行了表征.配合物1属单斜晶系,空间群C2/c;晶胞参数为:a=1.2004(3)nm,b=1.52305(4)nm,c=2.23362(6)nm,β=95.94°,Z=4,V=4.06173(18)nm3,Mr=937.90,Dc=1.694Mg.m-3,F(000)=2072,GOF=1.089,最终偏离因子R1=0.0650.配合物1展现了一个(3,6)连接的三维网络拓扑结构,其中Cu(Ⅱ)作为六连接点,4-吡啶-3-苯甲酸配体分别三连接点和连接器.此外,利用B3LYP方法,在6-31G(d)基组水平上对化合物1进行几何构型优化,在此基础上,采用对称性破损(BS)方法研究了配合物的磁性,计算结果表明配合物1具有弱的反铁磁相互作用.A novel coordination compound [Cu2 （4,3-pybz）4 （ H2 O）-]. （1） （4,3-Hpybz = 4-pyridin-3-yl- benzoic acid） has been synthesized by the hydrothermally method. The structure was characterized by means of elemental analysis, IR spectroscopy, TGA analyses, and single-crystal X-ray diffraction. Com- poundlcrystallizes in monoclinic system, space group C2/c. Crystal data of compoundlare, a=1.2004（3）nm,b=1.52305（4）nm,c=2.23362（6）nm,β-95.94°,Z=4,V=4.06173（18）nm3,Mr=937.90,Dc=1.694Mg·m^-3,F（000）-2072,GOF=1.089, The finalR1 is 0.0650. Compoundlshows a 3D （3,6）-connected network topology, in which manganese atom acts as six-connected nodes, and the 4,3- Hpybz ligands serve as the two-connected spacers and three-connected nodes, respectively. At the same time, the experimental structure was optimized and the magnetic coupling behavior of compoundlwas studied using the Broken Symmetry （BS） methods.

关 键 词：4-吡啶-3-苯甲酸 晶体结构 理论计算 

分 类 号：O614.4[理学—无机化学]