Abstract
AbstractReaction of NaPyrtBu2 [PyrtBu2 = 2, 5‐(Me3C)2C4H2N] and KPyrtBu2Me2 [PyrtBu2Me2 = 2, 5‐(Me3C)2‐3, 4‐Me2C4N] with MnI2(thf)3 resulted in the isolation of the first bis(pyrrolyl)manganese(II) complexes. However, different coordination modes are realized depending on the identity of the Pyr‐ligand. For example, the MnII atom is κN coordinate in [(κN‐PyrtBu2)2Mn] (1‐Mn), whereas several different species were isolated with the more bulky PyrtBu2Me2 ligand. Depending on the reaction conditions the κN‐coordinate complex [(κN‐PyrtBu2Me2)2Mn] (2‐Mn′) is initially formed, but converts on sublimation to the η3 coordinate isomer [(η3‐PyrtBu2Me2)2Mn] (2‐Mn′). In some cases we could also identify a THF adduct of 2‐Mn to give [(κN‐PyrtBu2Me2)(η2‐PyrtBu2Me2)Mn(thf)] [2‐Mn(thf)], in which one PyrtBu2Me2 ligand binds in a κN coordination mode, while the other is best described as η2‐PyrtBu2Me2. These complexes were characterized by elemental analyses and X‐ray diffraction studies. Density functional theory (DFT) computations confirm that the potential energy surface between the different hapticities is rather flat for these MnII high‐spin species (S = 5/2).
Published Version
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