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

Katarzyna Bednarska-Szczepaniak; Katarzyna Dziedzic-Kocurek; Ewelina Przelazły; Jan Stanek; Zbigniew J Leśnikowski

doi:10.1039/d1cc05111c

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

Chem Commun (Camb). 2022 Jan 4;58(3):391-394. doi: 10.1039/d1cc05111c.

Authors

Katarzyna Bednarska-Szczepaniak¹, Katarzyna Dziedzic-Kocurek², Ewelina Przelazły¹, Jan Stanek², Zbigniew J Leśnikowski¹

Affiliations

¹ Laboratory of Medicinal Chemistry, Institute of Medical Biology PAS, Lodowa 106, Łódź 92-232, Poland. zlesnikowski@cbm.pan.pl.
² Marian Smoluchowski Institute of Physics, Jagiellonian University, Prof. Stanisława Łojasiewicza 11, Kraków 30-345, Poland.

PMID: 34889338
DOI: 10.1039/d1cc05111c

Abstract

Mössbauer spectroscopy of iron(III) bis(dicarbollide) (1) and its adduct (2) revealed low spin Fe^III in 1 and surprisingly Fe^II 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 Fe^II-like character in 2.