The tetradentate Schiff base ligand has been obtained from condensation with mixing ethylenediamine and 2 mmoles of 5-methoxy-2-hydroxybenzaldehyde in absolute ethanol H2L. To the ethanolic solution was added manganese(II)acetatetetrahydrated and lithium chloride (LiCl) to obtain the tetradentate manganese(III) Schiff base complex [Mn(III)(Cl)L]. Theprepared compounds have been characterized by several spectroscopic techniques such as elemental analyses, FT-IR, UV–vis., 1H NMR and HRMS. In this paper, the X-ray diffraction (XRD) and the computational studies (DFT) of the ligand(H2L) with its manganese(III)-Schiff base complex [Mn(III)(Cl)L] are described and confirmed the given molecularstructures. The crystallographic studies have been utilized toelucidate the kinetics, selectivity and stereochemistry of thetransferred oxygen atomsto the substrate molecules when the considered complex is used as catalyst accordingthecytochrome P450 model. In addition, the density functional theory (DFT) calculation with B3LYP/6-31G(d,p) level isperformed to obtain the optimized geometries and electronic properties of the prepared compounds. The global reactivityparameters have also been calculated using the energies of frontier molecular orbitals suggesting that the ligand H2L is morestable than its Mn(III) complex. This may be due to the presence of hydrogen bonds in the ligand and the weaker energies ofcoordination bonds in the complex. The electrochemical behaviour of Mn(III)(Cl)L has been studied by cyclic voltammetryin acetonitrile solutions at room temperature. The resulting cyclic voltammogram shows Mn(III)/Mn(II) couple at E1/2= -0.62V with glassy carbon (GC) electrode. This redox couple is involved in the electrocatalytic cycle where themanganese(III) cation is successively mono-electronated until the formation of superoxo intermediates and then the oxospecies, respectively. These oxo forms, generated in situ, transfer their oxygen atoms to the substrate giving the oxidizedproduct. So, the chemical and electrochemical reactions, implicated in this electrocatalytical process, obey to the biomimeticoxidation reactions as those of monooxygenase enzymes (Cytochrome P450).

中文翻译：

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合成、晶体结构、量子化学计算、电化学和电催化性能作为四齿 Mn(III)-Schiff 碱配合物的细胞色素 P-450 模型。

四齿席夫碱配体是通过在无水乙醇 H2L 中混合乙二胺和 2 mmol 的 5-甲氧基-2-羟基苯甲醛缩合得到的。向乙醇溶液中加入四水合乙酸锰(II)和氯化锂(LiCl)以获得四齿锰(III)席夫碱络合物[Mn(III)(Cl)L]。所制备的化合物已通过元素分析、FT-IR、UV-vis.、1H NMR 和 HRMS 等多种光谱技术进行了表征。在本文中，描述了配体 (H2L) 及其锰 (III)-席夫碱配合物 [Mn(III)(Cl)L] 的 X 射线衍射 (XRD) 和计算研究 (DFT)，并证实了给定的分子结构。晶体学研究已用于阐明动力学，根据细胞色素 P450 模型，当所考虑的配合物用作催化剂时，转移的氧原子对底物分子的选择性和立体化学。此外，还进行了 B3LYP/6-31G(d,p) 水平的密度泛函理论 (DFT) 计算，以获得所制备化合物的优化几何形状和电子特性。还使用前沿分子轨道的能量计算了全局反应性参数，这表明配体 H2L 比其 Mn(III) 配合物更稳定。这可能是由于配体中存在氢键和配合物中配位键的能量较弱。Mn(III)(Cl)L 的电化学行为已通过循环伏安法在乙腈溶液中在室温下进行了研究。得到的循环伏安图显示 Mn(III)/Mn(II) 在 E1/2= -0.62V 处与玻碳 (GC) 电极耦合。该氧化还原对参与电催化循环，其中锰（III）阳离子连续单电子化，直到分别形成超氧中间体，然后形成氧代。这些原位产生的氧代形式将它们的氧原子转移到产生氧化产物的底物上。因此，与该电催化过程有关的化学和电化学反应，与单加氧酶（细胞色素 P450）一样，遵循仿生氧化反应。该氧化还原对参与电催化循环，其中锰（III）阳离子连续单电子化，直到分别形成超氧中间体，然后形成氧代。这些原位产生的氧代形式将它们的氧原子转移到产生氧化产物的底物上。因此，与该电催化过程有关的化学和电化学反应，与单加氧酶（细胞色素 P450）一样，遵循仿生氧化反应。该氧化还原对参与电催化循环，其中锰（III）阳离子连续单电子化，直到分别形成超氧中间体，然后形成氧代。这些原位产生的氧代形式将它们的氧原子转移到产生氧化产物的底物上。因此，与该电催化过程有关的化学和电化学反应，与单加氧酶（细胞色素 P450）一样，遵循仿生氧化反应。