A complex bis(2-hydroxy-4-methoyacetophenone) Nickel(Ⅱ)was synthesized and characterized by elemental analysis, IR and X-ray diffraction single-crystal structure analysis. The complex crystalizes in monoclinic system,space group P21 with a=0.661 67(16) nm, b=0.791 36(19) nm, c=1.691 8(4) nm,β=94.428(3)°, V=0.883 2(4) nm3. Antimicrobial activity study found that thecomplex was active against Salmonella species, Staphylococcus aureu, Bacillus pumilus and Eschierichia coli. Quantum chemistry calculation was performed to the complex by using semiempirical method with ZINDO/1 of hyperchem 7.0 program package. The optimized structure have been investigated. Frontier molecular orbital components and atomic charge distributions had a good agreement for the coordinated condition in the crystal structure.%合成了配合物二(2-羟基4-甲氧基苯乙酮)镍(Ⅱ),并通过元素分析,红外波谱以及X-射线衍射单晶结构分析对标题化合物进行表征.晶体属P21空间群.抑菌实验表明,目标产物对沙门氏菌、金黄色葡萄球菌、短小芽孢杆菌以及大肠杆菌有一定的抑制作用.对该配合物的量子计算采用hyperchem程序包的半经验方法ZINDO/1.计算了该配合物的最优化结构.前沿规道分布和主要原子电荷分布,计算结果符合晶体结构的配位环境.
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