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) num,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.CCDC:909139
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