Journal article
A Rhodium-Pentane sigma-alkane complex: Characterization in the solid state by experimental and computational techniques
- 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-raydiffraction (150 K) and SSNMR spectroscopy (158 K) reveals coordination via 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.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 2.6MB, Terms of use)
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- Publisher copy:
- 10.1002/anie.201511269
Authors
- Publisher:
- Wiley
- Journal:
- Angewandte Chemie International Edition More from this journal
- Volume:
- 55
- Issue:
- 11
- Pages:
- 3677-3681
- Publication date:
- 2016-02-16
- Acceptance date:
- 2016-01-25
- DOI:
- EISSN:
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1521-3773
- ISSN:
-
1433-7851
- Language:
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English
- Keywords:
- Pubs id:
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pubs:605936
- UUID:
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uuid:b6ba6075-8a07-4b4c-b476-3e665737bc8d
- Local pid:
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pubs:605936
- Source identifiers:
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605936
- Deposit date:
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2016-03-02
Terms of use
- Copyright holder:
- Chadwick et al
- Copyright date:
- 2016
- Notes:
- © 2016 The Authors. Published by Wiley-VCH Verlag GmbH and Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited
- Licence:
- CC Attribution (CC BY)
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