A Model for the Prediction of the Redox Potentials in [FeFe]‐Clusters from the Electronic Properties of Isocyanide Ligands,ChemistrySelect

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A Model for the Prediction of the Redox Potentials in [FeFe]‐Clusters from the Electronic Properties of Isocyanide Ligands
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-06-24 , DOI: 10.1002/slct.202001820
Alba Collado ₁ , Alejandro Torres ₁ , Mar Gómez‐Gallego ₁ , Luis Casarrubios ₁ , Miguel A. Sierra ₁

Affiliation

Using an experimental‐computational methodology, arylisocyanides (CNAr) have shown to be excellent probes to study the effect of electronic properties in the electrochemical behavior of [FeFe]‐complexes. The calculated LUMO distribution of p‐ substituted [Fe₂{(μ‐SCH₂)₂N ^tBu}(CO)₅(CNAr)] complexes (2 ) show that, depending on the substituent, the first reduction event (E_pc ) may be metal centered or ligand centered. The electrochemical response of complexes 2 has been experimentally studied and correlated to the calculations performed. The E_pc values were found to directly correlate to different spectroscopic properties such as IR and ¹³C{¹H} NMR spectroscopies. These findings could be used to predict the E_pc values of new [FeFe]‐complexes.

中文翻译：

从异氰化物配体的电子特性预测[FeFe]-簇中氧化还原电势的模型

使用实验计算方法，芳基异氰化物（CNAr）已证明是研究电子性质对[FeFe]复合物电化学行为影响的极佳探针。的所计算的LUMO分布对-取代的[Fe ₂ {（μ-SCH ₂）₂Ñ^吨卜}（CO）₅（CNAR）]配合物（2）表明，这取决于取代基，第一减速事件（Ë _PC ）可以以金属为中心或以配体为中心。对配合物2的电化学响应进行了实验研究，并与进行的计算相关。该Ë _PC 发现这些值直接与不同的光谱性质相关，例如IR和¹³ C { ¹ H} NMR光谱。这些发现可用于预测新的[FeFe]复合物的E _pc 值。

更新日期：2020-06-24

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