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    Experimental charge density study into C–C σ-interactions in a Binor-S rhodium complex

    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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    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:
    Depositing User: Tobias Kraemer
    Date Deposited: 16 Feb 2022 12:31
    Journal or Publication Title: Dalton Transactions
    Publisher: Royal Society of Chemistry
    Refereed: Yes
    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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