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The Telluraboranes closo-TeB5Cl5 and closo-TeB11Cl11 with Exceptionally Long Body Diagonals: Synthetic and Bonding Motifs for Innovative Octahedral and Icosahedral Geometries |
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| Authors: | Willi Keller Joachim Ballmann Menyhárt B Sárosi Jindřich Fanfrlík Drahomír Hnyk |
| Institution: | 1. Institut für Chemie, Universität Hohenheim, Garbenstrasse 30, 70599 Stuttgart, Germany;2. Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany
Contribution: Investigation (lead);3. Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103 Leipzig, Germany Present address: Zentrum für Nanosystemchemie, Universität Würzburg, Theodor-Boveri-Weg, 97074 Würzburg, Germany Contribution: Software (equal);4. Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, 16610 Praha 6, Czech Republic Contribution: Software (equal);5. Institute of Inorganic Chemistry of the Czech Academy of Sciences, 250 68 Husinec-Řež, Czech Republic |
| Abstract: | 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. |
| Keywords: | 4c-2e Bonding DFT Calculations Polyhedra Solid-State Chemistry Telluraboranes |