Insights into Molecular Magnetism in Metal–Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes,Inorganic Chemistry

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Insights into Molecular Magnetism in Metal–Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-11-30 , DOI: 10.1021/acs.inorgchem.0c02605
Samuel M. Greer _{1,

2} , Kathryn M. Gramigna ₃ , Christine M. Thomas ₄ , Sebastian A. Stoian ₅ , Stephen Hill _{1,

6}

Affiliation

A pair of bimetallic compounds featuring Fe–Fe bonds, [Fe(ⁱPrNPPh₂)₃FeR] (R = PMe₃, ≡N^tBu), have been investigated using High-Frequency Electron Paramagnetic Resonance (HFEPR) as well as field- and temperature-dependent ⁵⁷Fe nuclear γ resonance (Mössbauer) spectroscopy. To gain insight into the local site electronic structure, we have concurrently studied a compound containing a single Fe(II) in a geometry analogous to that of one of the dimer sites. Our spectroscopic studies have allowed for the assessment of the electronic structure via the determination of the zero-field splitting and ⁵⁷Fe hyperfine parameters for the entire series. We also report on our efforts to correlate structure with physical properties in metal–metal bonded systems using ligand field theory guided by quantum chemical calculations. Through the insight gained in this study, we discuss strategies for the design of single-molecule magnets based on polymetallic compounds linked via direct metal–metal bonds.

中文翻译：

Diiron配合物的光谱和计算分析揭示了金属-金属键合系统中分子磁性的洞察力

一对设有铁-铁键的双金属的化合物，[Fe（上^我PrNPPh ₂）₃ FER]（R = PME ₃，≡N^吨采用高频丁基），已被研究的电子顺磁共振（HFEPR）以及场和依赖温度的⁵⁷ Fe核γ共振（Mössbauer）光谱。为了深入了解本地站点的电子结构，我们同时研究了一种包含单个Fe（II）的化合物，其几何形状类似于其中一个二聚位点。我们的光谱研究允许通过确定零场分裂和⁵⁷来评估电子结构。整个系列的Fe超细参数。我们还报告了我们在量子化学计算指导下使用配体场理论将金属与金属键合系统中的结构与物理性质相关联的努力。通过本研究中获得的见识，我们讨论了基于通过直接金属-金属键连接的多金属化合物的单分子磁体设计策略。

更新日期：2020-12-21

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