The Telluraboranes closo-TeB5Cl5 and closo-TeB11Cl11 with Exceptionally Long Body Diagonals: Synthetic and Bonding Motifs for Innovative Octahedral and Icosahedral Geometries

0572006 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Keller, W. - Ballmann, J. - Sárosi, M. B. - Fanfrlík, Jindřich - Hnyk, Drahomír
The Telluraboranes closo-TeB5Cl5 and closo-TeB11Cl11 with Exceptionally Long Body Diagonals: Synthetic and Bonding Motifs for Innovative Octahedral and Icosahedral Geometries.
Angewandte Chemie - International Edition. Roč. 62, č. 24 (2023), č. článku e202219018. ISSN 1433-7851. E-ISSN 1521-3773
Grant CEP: GA ČR(CZ) GA19-17156S
Institucionální podpora: RVO:61388963 ; RVO:61388980
Klíčová slova: 4c-2e bonding * DFT calculations * polyhedra * solid-state chemistry * telluraboranes
Obor OECD: Inorganic and nuclear chemistry; Inorganic and nuclear chemistry (UACH-T)
Impakt faktor: 16.6, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1002/anie.202219018

Six-vertex closo-TeB5Cl5 (1) and twelve-vertex closo-TeB11Cl11 (2) telluraboranes have been prepared via co-pyrolysis of B2Cl4 with TeCl4 in vacuo at temperatures between 360 °C and 400 °C. Both compounds are sublimable, off-white solids, and they have been characterized by one- and two-dimensional 11B NMR and high-resolution mass spectroscopy. Both ab initio/GIAO/NMR and DFT/ZORA/NMR computations support octahedral and icosahedral geometries for 1 and 2, respectively, as expected due to their closo-electron counts. The octahedral structure of 1 has been confirmed by single-crystal X-ray diffraction on an incommensurately modulated crystal. The corresponding bonding properties have been analyzed in terms of the intrinsic bond orbital (IBO) approach. 1 is the first example of a polyhedral telluraborane with a cluster size smaller than 10 vertices.
Trvalý link: https://hdl.handle.net/11104/0342842