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Chadwick, Mark, Rees, Nichollas H., Weller, Andrew S., Krämer, Tobias, Iannuzzi, Marcella and Macgregor, Stuart A. (2016) A Rhodium–Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques. Angewandte Chemie - International Edition, 55 (11). pp. 3677-3681. ISSN 0044-8249
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Abstract
The pentane σ-complex [Rh{Cy2P(CH2CH2)PCy2}(η2:η2-C5H12)][BArF4] is synthesized by a solid/gas single-crystal to single-crystal transformation by addition of H2 to a precursor 1,3-pentadiene complex. Characterization by low temperature single-crystal X-ray diffraction (150 K) and SSNMR spectroscopy (158 K) reveals coordination through two Rh⋅⋅⋅H−C interactions in the 2,4-positions of the linear alkane. Periodic DFT calculations and molecular dynamics on the structure in the solid state provide insight into the experimentally observed Rh⋅⋅⋅H−C interaction, the extended environment in the crystal lattice and a temperature-dependent pentane rearrangement implicated by the SSNMR data.
| Item Type: | Article |
|---|---|
| Keywords: | Rhodium–Pentane; Sigma-Alkane Complex; Characterization; Solid State; Experimental; Computational Techniques; |
| Academic Unit: | Faculty of Science and Engineering > Chemistry Faculty of Science and Engineering > Research Institutes > Hamilton Institute |
| Item ID: | 15490 |
| Identification Number: | 10.1002/anie.201511269 |
| Depositing User: | Tobias Kraemer |
| Date Deposited: | 14 Feb 2022 16:10 |
| Journal or Publication Title: | Angewandte Chemie - International Edition |
| Publisher: | Wiley |
| Refereed: | Yes |
| Related URLs: | |
| URI: | https://mural.maynoothuniversity.ie/id/eprint/15490 |
| Use Licence: | This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here |
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