Cu(DMBC)_2(H_2O)_2(DMBC:3,5-二甲基苯氧基乙酸)配合物层状超分子的水热合成、结构及生物活性

Hydrothermal Synthesis,Structure and Bioactivity of Lamellar Cu( DMBC)_2 ( H_2O)_2 ( DMBC: 2-( 3,5-Dimethylphenoxy) acetic Acid) Complex

用聚乙二醇400为相转移催化剂,由3,5-二甲基苯酚和氯乙酸合成了3,5-二甲基苯氧基乙酸(DMBC),用水热法将它与氯化铜合成了配合物Cu(DMBC)2(H2O)2,通过元素分析、红外光谱对其进行了表征;采用X射线单晶衍射法测定了其晶体和分子结构。其晶体属单斜晶系,P21/c空间群。晶胞参数:a=1.526(2)nm,b=0.7092(11)nm,c=1.0942(17)nm,β=104.567(15)°,V=1.146(3)nm3,Z=2,F(000)=478。在分子中,Cu(Ⅱ)分别与2个配体的羧基氧原子和2个水分子配位,中心离子构成稍微变形的平面四边形配位构型。分之间通过氢键和π-π相互作用自组装成稳定的二维层状超分子。利用Gauss03程序,在B3LYP/6-31G水平上对标题化合物进行了量化计算,给出了配合物分子中各原子的净电荷布居,计算结果与测定结果吻合。测试了该配合物对油菜籽发芽生长促进活性和抑菌作用。

One lamellar coordination compound, Cu （ DMBC ） 2 （ H2 O） 2 （ DMBC = 2-（3,5-dimethylphenoxy） acetic acid）, was hydrothermally synthesized using CuCI2 and 2- （3,5-dimethylphenoxy） acetic acid （ DMBC ）. The ligand, DMBC, was obtained by the reaction of 3,5-dimethylphenol with 2-chloroacetic acid using polyethylene glycol（PEG-400） as the phase transfer catalyst. The compound was characterized by elemental analysis, IR and single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system with space group P21/c, a = 1.526（2） nm, b =0.7092（11） nm, c = 1.0942（17） nm, β= 104.567（15）°, V=I. 146（3） nm3, Z =2, F（000） =478. The centric Cu（ II ） cation situates in the center of a slightly deformed quadrilateral plane and coordinated with two oxygen atoms from two ligands and two water molecules. It further self-assembles into a 2D lamellar supramolecular frameworks via π-π interactions and hydrogen bondings. A quantization calculation of the title compound was carried out at the B3LYP/6-31G level using Gussian O3 program, and the atomic charge distribution within the molecule was given. The calculation results are comparable to the measured results. Its activities toward the rapeseed germination and antibacterial action have been evaluated. CCDC ：909139 .