新型二维铜配位聚合物的合成、结构及其理论计算

ON SYNTHESIS, STRUCTURE AND THEORETICAL CALCULATION OF NEW TWODIMENSIONAL COPPER COORDINATION POLYMER

以Cu(NO3)2与1,3-二(N-咪唑基甲基)苯(mb)为原料,用挥发法合成了一种新型二维铜(Ⅱ)配位聚合物1,其结构经X-射线单晶衍射和元素分析表征。1属单斜晶系,P21/c空间群,晶胞参数a=19.432(6),b=8.433(3),c=21.612(7),β=115.018(5)°,V=3209.3(18)3,Z=4,Dc=1.478g·cm-3,μ=0.747mm-1,F(000)=1484,R1=0.0644,w R2=0.1491。1中Cu(II)与四个mb配体的四个氮原子,一个水分子中的氧原子配位,形成一个畸变的四方锥几何构型。Cu(II)与mb配体形成二重贯穿的二维金属—有机网络结构。用HF/6-31G(d)方法对1的结构参数进行理论研究,结果表明,1具有较好的生物活性。

A new two-dimensional Cu （Ⅱ） coordination polymer 1 can be synthesized by volatile reactions of copper nitrate and 1, 3-bis（imidazol-l-ylmethyl） benzene（mbix）, and the structure is characterized by X-ray single crystal diffraction and elemental analysis. The crystal of 1 belongs to Monoclinic, the space group P21/c with a=19.432（6）A, b=8.433 （3）A, c=21.612（7）A, o /3=115.018（5）°, V=3209.3（18）A°3, Z=4, Dc=1.478 g.cm^-3, #=0.747 mm^-1, F（000）=1484,R1=0.0644, w112=0.1491. The Cu atom is five-coordinated with slightly distorted tetragonal pyramid coordination geometry by four N atoms from four mbix ligands and one O atom from coordinated water molecules. Cu atoms and mbix ligands are formed into two-dimensional network structure with two-fold interpenetrating. The structure parameters of the complex 1 is researched for its theoretical analysis through using HF/6-31G（d）, and the result shows that the complex 1 has good biological activity.