Paramagnetism in Metallacarboranes: The Polyhedral Chromadicarbaborane Systems
| Autor: | Attila-Zsolt Kun, Alexandru Lupan, R. Bruce King, Szabolcs Jákó |
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| Rok vydání: | 2017 |
| Předmět: |
Degree (graph theory)
010405 organic chemistry chemistry.chemical_element Borane 010402 general chemistry 01 natural sciences Chromium atom 0104 chemical sciences Vertex (geometry) Inorganic Chemistry chemistry.chemical_compound Crystallography Paramagnetism chemistry Computational chemistry Density functional theory Physical and Theoretical Chemistry Carbon |
| Zdroj: | Inorganic Chemistry. 56:11059-11065 |
| ISSN: | 1520-510X 0020-1669 |
| Popis: | The chromadicarbaboranes CpCrC2Bn–3Hn–1 (8 ≤ n ≤ 12) are of interest in providing stable paramagnetic deltahedral metallaboranes among which the 12-vertex CpCrC2B9H11 has been synthesized by Hawthorne and co-workers. Density functional theory shows that the lowest-energy such structures are quartet spin-state Cr(III) structures in which the central CrC2Bn–3 units exhibit most spherical closo deltahedral geometries similar to those found in the borane dianions BnHn2–. Higher-energy doublet CpCrC2Bn-3Hn–1 (8 ≤ n ≤ 11) structures are found exhibiting central CrC2Bn–3 isocloso deltahedral geometries, thereby providing a degree 6 vertex for the chromium atom. The lowest-energy CpCrC2Bn-3Hn–1 (8 ≤ n ≤ 11) structures all have both carbon atoms at degree 4 vertices. However, the lowest-energy CpCrC2B9H11 structures all have central CrC2B9 icosahedra and thus lack degree 4 vertices for the carbon atoms. For all of the CpCrC2Bn–3Hn–1 (8 ≤ n ≤ 12) systems the lowest-energy isomers are those with the maximum number o... |
| Databáze: | OpenAIRE |
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