摘要
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.
出处
《巢湖学院学报》
2015年第3期44-47,58,共5页
Journal of Chaohu University
基金
安徽省高校省级科学研究项目(项目编号:KJ2013B164)
大学生创新创业训练计划项目(项目编号:AH201410380008)
巢湖学院科研机构专项项目(项目编号:XLY-201421)
关键词
铜
配位聚合物
合成
理论计算
copper
coordination polymer
synthesis
theoretical calculation