Striking Borane Planarization in the Thermal Rearrangement (η5‐C5H5)Fe(η3‐B5H10)→(η5‐C5H5)Fe(η5‐B5H10)

In 1977 Weiss and Grimes, by means of mass spectrometry and 1H and 11B NMR spectroscopy, proposed two structures (I and II) for the ferraborane (η5‐C5H5)Fe(B5H10), isoelectronic with ferrocene. In this work, by means of high‐level quantum‐chemical computations, we confirm the experimental structures...

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Bibliographic Details
Published in:Chemistry : a European journal 2024-07, Vol.30 (40), p.e202401536-n/a
Main Authors: Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Barrios‐Llacuachaqui, Julio R., Tiznado, William, Oliva‐Enrich, Josep M.
Format: Article
Language:English
Subjects:
2D boron
Anions
Chemical-mechanical polishing
energy
ferraborane
isomerization
Isomers
Magnetic resonance spectroscopy
Mass spectrometry
Mass spectroscopy
NMR
NMR spectroscopy
Nuclear magnetic resonance
quantum chemistry
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