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采用上下层扩散法合成了一种新型配合物[Cu(IN)2(CH3OH)2](1)(HIN=吡啶-4-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、磁学性质等技术对其进行了表征.配合物1属单斜晶系,空间群C2;晶胞参数为:a=0.947(3)nm,b=1.333(3)nm,c=0.746(18)nm,β=128.25(5)°,Z=2,V=0.740(3)nm3,Mr=371.83,Dc=1.669Mg?m-3,μ=1.510mm-1,F(000)=382,最终偏离因子R1=0.0751,wR2=0.1468.配合物1的中心原子Cu(II)与4个吡啶-4-甲酸根及2个甲醇分子配位,形成具有畸变八面体的几何构型;吡啶-4-甲酸配体采用桥联模式连接Cu(II)原子形成二维(4,4)层状结构;进而籍层间C—H…O氢键作用拓展为具有二重穿插的α-Po拓扑网络的三维超分子结构.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 complex [Cu (IN) 2 (CH3OH) 2] (HIN = pyridine-4-carboxylic acid) was synthesized by the upper and lower diffusion methods. The crystal structure was determined by X-ray single crystal diffraction and analyzed by elemental analysis The results show that the complex 1 belongs to monoclinic system with space group C2. The unit cell parameters are: a = 0.947 (3) nm, b = 1.333 (3) m = 3, nm = 0.746 (18) nm, β = 128.25 (5) °, Z = 2, V = 0.740 (3) nm3, Mr = 371.83, Dc = 1.669Mg? m-3, F (000) = 382, the final deviation factor R1 = 0.0751, wR2 = 0.1468. The central atom Cu (II) of complex 1 coordinated with four pyridine-4-carboxylates and two methanol molecules to form a complex with octahedron ; The pyridine-4-carboxylic acid ligand adopts a bridging mode to connect Cu (II) atoms to form a two-dimensional (4,4) layered structure; further, The three-dimensional supramolecular structure of the heavily-interpolated α-Po topological network.In addition, using the B3LYP method, the geometrical configuration of the compound 1 is optimized at the 6-31G (d) basis set level, and based on this, the symmetric damage BS) method was used to study the magnetic properties of the complexes. The calculated results show that the complex 1 has a weak antiferromagnetic interaction.