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

Name: Striking Borane Planarization in the Thermal Rearrangement (η5-C5H5)Fe(η3-B5H10)→(η5-C5H5)Fe(η5-B5H10).
Keywords: Isomerization, Energy, 2D boron, Ferraborane, Quantum chemistry

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2024 Spain English Publisher:Wiley-VCHJournal:Chemistry (Weinheim an der Bergstrasse, Germany), volume 30 (issn: 1521-3765,

Authors: Ferrer, Maxime; Alkorta, Ibon; Elguero, José; Barrios-Llacuachaqui, Julio R; Tiznado, William; Oliva, José M.;

pmid: 38712946

handle: 10261/364743

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

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Abstract

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 of the two isomers with their corresponding energies, and assign the reported 1H and 11B NMR chemical shifts. A striking result from this study is the planarization (3D→2D) of the B5H10 - ligand - an unknown isolated anion, isoelectronic with aromatic cyclopentadienyl anion C5H5 - - when attached to the (η5-C5H5)Fe+ moiety, thus resulting in a more stable ferraborane isomer II.

This work was carried out with financial support from the Ministerio deCiencia, Innovación y Universidades (Project PID2021-125207NB-C32) and Comunidad de Madrid (PS2018/EMT-4329AIRTEC-CM). W.T. and J.B-Ll. acknowledge the financial supportof the National Agency for Research and Development (ANID)through FONDECYT project 1211128, and ANID/ScholarshipProgram/Becas Doctorado Nacional/2022-21221331 (J.B-Ll.).

7 pags., 5 figs., 3 tabs. -- Dedicated to Professor Russell N. Grimes

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Country

Spain

Related Organizations

Spanish National Research Council
Spain
Autonomous University of Madrid
Spain
Instituto de Química Médica
Spain
Andrés Bello University
Chile
Institute of Physical Chemistry "Rocasolano"
Spain

Keywords

Isomerization, Energy, 2D boron, Ferraborane, Quantum chemistry

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