Molecular assemblies based on Cp*BiX2 units (X = Cl, Br, I): an experimental and computational study
A series of pentamethylcyclopentadienyl-substituted bismuth halo complexes were prepared by the reactions of bismuth(III) halides BiX3 (X = Cl, Br, I) with LiCp* (Cp* = C5Me5) in 1:1 ratio. The crystal structures of [Cp*5Bi6Cl12][(thf)2Bi2Cl7] (1), [Cp*BiBr2]∞ (2), [{Cp*5Bi5Br9}{BiBr4}]2 (3), and [C...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
18 April 2011
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| In: |
Organometallics
Year: 2011, Jahrgang: 30, Heft: 10, Pages: 2844-2854 |
| ISSN: | 1520-6041 |
| DOI: | 10.1021/om200169d |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/om200169d
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| Verfasserangaben: | Kirill Yu. Monakhov, Thomas Zessin, and Gerald Linti |
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| 245 | 1 | 0 | |a Molecular assemblies based on Cp*BiX2 units (X = Cl, Br, I) |b an experimental and computational study |c Kirill Yu. Monakhov, Thomas Zessin, and Gerald Linti |
| 246 | 3 | 3 | |a Molecular assemblies based on Cp ast BiX 2 units (X = Cl, Br, I) |
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| 520 | |a A series of pentamethylcyclopentadienyl-substituted bismuth halo complexes were prepared by the reactions of bismuth(III) halides BiX3 (X = Cl, Br, I) with LiCp* (Cp* = C5Me5) in 1:1 ratio. The crystal structures of [Cp*5Bi6Cl12][(thf)2Bi2Cl7] (1), [Cp*BiBr2]∞ (2), [{Cp*5Bi5Br9}{BiBr4}]2 (3), and [Cp*BiI2]∞ (4) were determined by single-crystal X-ray diffraction analysis. 1-4 display different types of aggregation, polymeric association, and Cp*-BiX2 bond hapticity depending on the halogen atom at Bi. The cationic portion of 1 is a distorted octahedral Bi6 cage that shows no Bi-Bi bonding, is capped by halo ligands and Cp* rings in a η5-fashion, and contains an interstitial Cl atom. The main structural difference in the bismuth halide framework between cationic portions {Cp*5Bi5Br9}+ in 3 and [Cp*5Bi6Cl12]+ in 1 is a neutral BiX3 unit complexed to the [{Cp*5Bi5Cl9}]+ fragment of the latter. 2 and 4 are zigzag polymers with different types of intermolecular interaction in the crystals. More ionic Cp*-Bi bonding results in higher hapticity and appears to favor cage formation, while more covalent bonding favors lower hapticity. According to quantum chemical calculations on the simplified gas phase models Cp*BiX2 (X = F, Cl, Br, I), the Cp* ring is attached via a η1(π)-bonding mode. The structural diversity of the observed assemblies is driven by the nature of Cp*-Bi bonding, which was examined by NBO analysis. | ||
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