Intramolecular rotations and electronic states of iron in the iron bis(dicarbollide) complex Fe[(C2B9H11)2] studied by a 57Fe nuclear probe and computational methods†‡
Jan
Stanek 
b
and
Zbigniew J.
Leśnikowski
*a
b
and
Zbigniew J.
Leśnikowski
*a
Abstract
Mössbauer spectroscopy of iron(III) bis(dicarbollide) (1) and its adduct (2) revealed low spin FeIII in 1 and surprisingly FeII in 2. In 1, the (C2B9H11) groups rotate at room temperature with a frequency of 107 Hz, getting across the energy barrier of 24 meV. Numerical simulations showed a gradient of electric charge in 2, which may explain the FeII-like character in 2.
![Graphical abstract: Intramolecular rotations and electronic states of iron in the iron bis(dicarbollide) complex Fe[(C2B9H11)2] studied by a 57Fe nuclear probe and computational methods](/ar/Image/Get?imageInfo.ImageType=GA&imageInfo.ImageIdentifier.ManuscriptID=D1CC05111C&imageInfo.ImageIdentifier.Year=2022)
- This article is part of the themed collection: Boron Chemistry in the 21st Century: From Synthetic Curiosities to Functional Molecules
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