Chadwick, Mark and Rees, Nichollas H. and Weller, Andrew S. and Krämer, Tobias and 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:	https://doi.org/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
URI:	Publisher
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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