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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Spectroscopic, computational and electrochemical studies on the formation of the copper complex of 1-amino-4-hydroxy-9,10-anthraquinone and effect of it on superoxide formation by NADH dehydrogenase
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Spectroscopic, computational and electrochemical studies on the formation of the copper complex of 1-amino-4-hydroxy-9,10-anthraquinone and effect of it on superoxide formation by NADH dehydrogenase

机译：1-氨基-4-羟基-9,10-蒽醌铜配合物的形成，光谱，计算和电化学研究及其对NADH脱氢酶形成超氧化物的影响

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摘要

A 1 : 2 copper(II) complex of 1-amino-4-hydroxy-9,10-anthraquinone (QH) having the molecular formula CuQ(2) was prepared and characterized by elemental analysis, NMR, FTIR, UV-vis and mass spectroscopy. The powder diffraction of the solid complex, magnetic susceptibility and ESR spectra were also recorded. The presence of the planar anthraquinone moiety in the complex makes it extremely difficult to obtain a single crystal suitable for X-ray diffraction studies. To overcome this problem, density functional theory (DFT) was used to evaluate an optimized structure of CuQ2. In the optimized structure, it was found that there is a tilt of the two planar aromatic anthraquinone rings of the complex with respect to each other in the two planes containing the O-Cu(II)-O plane. The present study is an important addition to the understanding of the structural aspects of metal-anthracyclines because there are only a few reports on the actual structures of metal-anthracyclines. The theoretical vibrational spectrum of the complex was assigned with the help of vibrational energy distribution analysis (VEDA) using potential energy distribution (PED) and compared with experimental results. Being important in producing the biochemical action of this class of molecules, the electrochemical behavior of the complex was studied in aqueous and nonaqueous solvents to find certain electrochemical parameters. In aqueous media, reduction involves a kinetic effect during electron transfer at an electrode surface, which was characterized very carefully using cyclic voltammetry. Electrochemical studies showed a significant modification in the electrochemical properties of 1-amino-4-hydroxy-9,10-anthraquinone (QH) when bound to Cu-II in the complex compared to those observed for free QH. This suggests that the copper complex might be a good choice as a biologically active molecule, which was reflected in the lack of stimulated superoxide generation by the complex.
机译：制备了分子式为CuQ（2）的1-氨基-4-羟基-9,10-蒽醌（QH）的1：2铜（II）配合物，并通过元素分析，NMR，FTIR，UV-vis和质谱。还记录了固体配合物的粉末衍射，磁化率和ESR谱。络合物中平面蒽醌部分的存在使获得适用于X射线衍射研究的单晶变得极为困难。为了克服这个问题，使用密度泛函理论（DFT）评估了CuQ2的优化结构。在优化的结构中，发现在包含O-Cu（II）-O平面的两个平面中，络合物的两个平面芳族蒽醌环相对于彼此倾斜。本研究是对金属蒽环类化合物结构方面的理解的重要补充，因为关于金属蒽环类化合物的实际结构的报道很少。借助势能分布（PED）进行振动能分布分析（VEDA），确定了配合物的理论振动谱，并与实验结果进行了比较。在产生这类分子的生化作用中起着重要的作用，研究了该络合物在水性和非水性溶剂中的电化学行为，以发现某些电化学参数。在水性介质中，还原涉及电极表面电子转移过程中的动力学效应，使用循环伏安法非常仔细地对其进行了表征。电化学研究表明，与游离QH所观察到的那些相比，当与复合物中的Cu-II结合时，1-氨基-4-羟基-9,10-蒽醌（QH）的电化学性质发生了重大变化。这表明铜络合物作为生物活性分子可能是一个很好的选择，这反映在该络合物缺乏刺激的超氧化物生成方面。

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