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首页> 外文期刊>Inorganic Chemistry Communications >A combined experimental and theoretical study to explore the catecholase-like activity of a hepta coordinated dinuclear Zn(II) complex
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A combined experimental and theoretical study to explore the catecholase-like activity of a hepta coordinated dinuclear Zn(II) complex

机译：探讨渗透渗透压二核Zn（II）复合物的CateCholase样活性的组合实验和理论研究

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摘要

A heptadentate N4O3 coordinating dinuclear zinc complex was synthesized and characterized by H-1 NMR spectroscopy, IR spectroscopy and ESI MS spectroscopy studies. X-ray single crystal structure of the dinuclear complex revealed that both zinc atoms have pentacoordinated environment realized by the N2O2 donor set of ligand and one water molecule. The theoretical optimized structure of the dinuclear complex in solution phase was indicated a larger elongation take place in the bond distance between zinc and oxygen atom of coordinated water molecule which leads to come closer of two zinc atoms in solution phase in comparison of crystalline structure. This proximity of two zinc atoms fulfilled my aim for investigating the catalytic catecholase activity. The catecholase activity of the complex has been investigated under completely aerobic conditions in MeOH water medium at pH 8.0 against the model substrate 3,5-di-tert-butylcatechol (3,5-DTBC). Saturation kinetic studies have shown the order of conversion of substrate to product quinone. The mechanistic path of the oxidation process has been confirmed by UV-vis, CV and EPR spectral studies are made-up to be responsible for the oxidation of 3,5-DTBC. EPR experiment suggested generation of radical in the presence of 3,5-DTBC and that finding has been strengthened by cyclic voltammetric study. Thus, it proposed that the radical pathway is responsible for conversion of 3,5-DTBC to 3,5-DTBQ promoted by complex of redox-innocent ZnII ion. The ligand-centered radical generation has been further verified by density functional theory calculation.
机译：通过H-1 NMR光谱，IR光谱学和ESI MS光谱研究合成七分渗氮锌络合物，其特征在于，其特征。二维综合体的X射线单晶结构显示，锌原子均具有由N2O2供体组配体和一个水分子实现的五旬节。在溶液相中的二维络合物的理论优化结构表示，在配位水分子的锌和氧原子之间的粘合距离中发生较大的伸长率，导致结晶结构的溶液相的两个锌原子较近。这两个锌原子的接近符合我的目的，用于研究催化的儿茶酚酶活性。已经在MeOH水培养基中在pH 8.0中在模型底物3,5-二叔丁基香基科（3,5-DTBC）中在MeOH水培养基中的完全有氧条件下在MeOH水培养基中的完全有氧条件下研究了该络合物的儿科酶活性。饱和动力学研究显示了基材转化为产品醌的顺序。通过UV-Vis，CV和EPR光谱研究已经证实了氧化过程的机械路径，以负责3,5-DTBC的氧化。 EPR实验表明在3,5-DTBC存在下产生激进的产生，并且通过循环伏安学习得到了发现。因此，提出基础途径负责转化3,5-DTBC至3,5-DTBQ的转化氧化还原 - 无罪ZnII离子络合物促进。通过密度泛函理论计算，已经进一步验证了居性的自由基。

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