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首页> 外文期刊>Organometallics >Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1 ',1 '''-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes
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Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1 ',1 '''-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes

机译：1'，1'''-二茂铁硼酸和相关二茂铁硼酸硼酸酯配合物的大环硼酸酯二聚体的电化学，电荷转移性质和理论研究

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摘要

The target compound of this study is the macrocyclic tetraferrocenyl boronate complex CP2C, which has two types of metal connections (i.e., (FeCpCpFeII)-Cp-II and FeIICpBO2C5H8O2BCpFeII (Cp = cyclopentadienyl)) in the finite structure (C = 1',1?-biferrocenediboronic acid, P = pentaerythritol). The electrochemical behavior of CP2C in dichloromethane was compared with that of the related boronate complexes APA and BP2B, having (FeCpBO2C5H8O2BCpFeII)-Cp-II, and Cester, having FeIICpCpFeII. The effects of the counteranion of the supporting electrolyte on potential splitting revealed that CP2C exhibits an intrabiferrocenyl through-bond interaction through the CpCp ligand, as well as an interbiferrocenyl through-space interaction across the CpBO2C5H8O2BCp ligand. Chemical oxidation of CP2C with AgSbF6 produced the one- and two-electron-oxidized species CP2C+ and CP2C2+, which exhibit intervalence charge transfer transition bands through the CpCp ligand in the near-infrared region, giving one and two valence isomers, respectively. DFT calculations revealed the charge distribution of CP2C2+; the positive charges are localized on each biferrocenium unit, especially on the longer diagonal, to minimize the electrostatic repulsion over the CpBO2C5H8O2BCp ligand.
机译：这项研究的目标化合物是大环四铁茂铁硼酸酯络合物CP2C，它在有限结构（C = 1'，1 β-二茂铁二硼酸，P ＝季戊四醇）。将CP2C在二氯甲烷中的电化学行为与相关硼酸酯配合物APA和BP2B（具有（FeCpBO2C5H8O2BCpFeII）-Cp-II）和Cester（具有FeIICpCpFeII）的电化学行为进行了比较。支持电解质的抗衡阴离子对电势分裂的影响表明，CP2C表现出通过CpCp配体的二茂铁烯内键间相互作用，以及跨CpBO2C5H8O2BCp配体的二茂铁烯间空间相互作用。用AgSbF6对CP2C进行化学氧化产生了一个电子和两个电子氧化的物种CP2C +和CP2C2 +，它们在近红外区通过CpCp配体显示出间隔电荷转移跃迁带，分别给出一价和二价异构体。 DFT计算显示了CP2C2 +的电荷分布。正电荷位于每个双二茂铁单元上，特别是在较长的对角线上，以使对CpBO2C5H8O2BCp配体的静电排斥最小。

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