Sparkes, Hazel A. and Krämer, Tobias and Brayshaw, Simon K. and Green, Jennifer C. and Weller, Andrew S. and Howard, Judith A. K. (2011) Experimental charge density study into C–C σ-interactions in a Binor-S rhodium complex. Dalton Transactions, 40 (40). pp. 10708-10718. ISSN 1477-9226

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Abstract

Transition-metal complexes containing (C–C)→M s-interactions have potential applications in both catalysis and the activation and cleavage of C–C bonds. Fully characterising the bonding and interactions in complexes containing such (C–C)→M s-interactions is vital to understand their chemical behaviour. As a result a high-resolution experimental X-ray charge density study has been undertaken on [Rh(Binor-S)(PCy3)][HCB11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C–C)→Rh interaction. The data are analysed using Bader’s “Atoms in Molecules” (AIM) approach with particular attention paid to the interactions around the rhodium centre. The results provide clear evidence for the s(C–C)→Rh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.

Item Type:	Article
Keywords:	Experimental charge density study; C–C r-interactions; Binor-S rhodium complex;
Academic Unit:	Faculty of Science and Engineering > Computer Science Faculty of Science and Engineering > Research Institutes > Hamilton Institute
Item ID:	15519
Identification Number:	https://doi.org/10.1039/c1dt10303b
Depositing User:	Tobias Kraemer
Date Deposited:	16 Feb 2022 12:31
Journal or Publication Title:	Dalton Transactions
Publisher:	Royal Society of Chemistry
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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