Pentamethylcyclopentadienyl Metalloradical Iron Complexes Containing Redox Noninnocent α-Diimine-Type Ligands: Synthesis, Molecular, and Electronic Structures,Organometallics

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Pentamethylcyclopentadienyl Metalloradical Iron Complexes Containing Redox Noninnocent α-Diimine-Type Ligands: Synthesis, Molecular, and Electronic Structures
Organometallics ( IF 2.5 ) Pub Date : 2023-03-14 , DOI: 10.1021/acs.organomet.3c00027
Yoonsu Park ₁ , Hongyu Zhong ₁ , Tyler P. Pabst ₁ , Junho Kim ₁ , Paul J. Chirik ₁

Affiliation

The synthesis and characterization of pentamethylcyclopentadienyl iron complexes bearing the redox noninnocent α-diimine (N,N′-dimesitylbutane-2,3-diimine, ^MesDI) and α-iminopyridine (N-mesityl(pyridin-2-yl)ethanimine ^MesPI) ligands were explored. One-pot reduction and complexation of the cyclopentadienyl ring was accomplished by treatment of (κ²-N,N′)FeCl₂ (N,N′= ^MesDI or ^MesPI) precursors with [C₅Me₅]Li. The resulting iron compounds were characterized by paramagnetic ¹H NMR spectroscopy, magnetic susceptibility measurements, zero-field ⁵⁷Fe Mössbauer spectroscopy, low-temperature electron paramagnetic resonance (EPR) spectroscopy, and cyclic voltammetry. The combined spectroscopic, structural, and density functional theory (DFT) computational data supported low-spin iron(III) compounds (S_Fe = 1/2) with π-acidic, formally doubly reduced chelating ligands.

中文翻译：

含氧化还原非无辜 α-二亚胺型配体的五甲基环戊二烯基金属自由基铁配合物：合成、分子和电子结构

五甲基环戊二烯基铁络合物的合成和表征带有氧化还原非无辜 α-二亚胺 ( N , N '-dimesitylbutane-2,3-diimine, ^Mes DI) 和 α-iminopyridine ( N -mesityl(pyridin-2-yl)ethanimine ^Mes PI ) 配体进行了探索。环戊^二烯基_环的一锅^法还原和^络合是通过用[ C ₅Me 5 _ _{_}]李。所得铁化合物的特征在于顺磁¹ H NMR 光谱、磁化率测量、零场⁵⁷ Fe Mössbauer 光谱、低温电子顺磁共振 (EPR) 光谱和循环伏安法。组合的光谱、结构和密度泛函理论 (DFT) 计算数据支持低自旋铁 (III) 化合物 ( S _Fe = 1/2) 与 π 酸性、形式上双重还原的螯合配体。

更新日期：2023-03-14

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