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. Issue 3 (10th December 2021)

• Record Type: Journal Article
• Authors: Bednarska-Szczepaniak, Katarzyna; Dziedzic-Kocurek, Katarzyna; Przelazły, Ewelina; Stanek, Jan; Leśnikowski, Zbigniew J.
• Is Part Of: Chemical communications. Volume 58:Issue 3(2022)
• Page Start: 391
• Page End: 394
• Publication Date: 2021-12-10
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d1cc05111c
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The rotation of iron bis(dicarbollide) complexes was characterized by Mössbauer spectroscopy and computational methods. Unexpected Fe II -like character in the 8-dioxane iron bis(dicarbollide) adduct was discovered. 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 (C2 B9 H11 ) groups rotate at room temperature with a frequency of 10 7 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 .