| Autor: |
Hönle, Wolfgang, Grin, Yuri, Burkhardt, Armin, Wedig, Ulrich, Schultheiss, Martin, von Schnering, Hans Georg, Kellner, Ralf, Binder, Herbert |
| Zdroj: |
Journal of Solid State Chemistry; October 1997, Vol. 133 Issue: 1 p59-67, 9p |
| Abstrakt: |
The crystal structures of B9Cl9and B9Br9have been determined with X-ray single crystal structure analysis (subcell:R3m(166);Z=6;a=1259.6(5) pm,c=1700.1(5)pm (B9Cl9);a=1317.5(3) pm,c=1777.6(3) pm (B9Br9)). Both compounds are isotypic and consist of a tricapped trigonal B9prism (C3v) with different bond lengths for the triangles (180.0 pm; 176.5 pm), edges (205.7 pm; 201.0 pm), and caps (174.0 pm; 173.5 pm). For better understanding of the bonding in these clusters the electronic structures of the nonaboranes(9), the dianion B9Br2−9, B8Cl2−8, H2B9Br9(three types), and B10H14have been calculated and compared with respect to their bond distances and configurations together with the experimental results. The calculation of the Electron Localization Function (ELF) of these molecules and anions shows that the 2e–3cbonds play a dominant role in these polyhedral cages. The changes in bonding going from thenon-Wadecluster B9Br9with 18 cluster electrons to theWadecluster B9Br2−9with 20 cluster electrons can be visualized by the ELF. |
| Databáze: |
Supplemental Index |
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