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

Hazel A. Sparkes*, Tobias Kraemer, Simon K. Brayshaw, Jennifer C. Green, Andrew S. Weller, Judith A. K. Howard

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

13 Citations (Scopus)

Abstract

Transition-metal complexes containing (C-C)-> M sigma-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 sigma-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 sigma(C-C)-> Rh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.

Original languageEnglish
Pages (from-to)10708-10718
Number of pages11
JournalDalton Transactions
Volume40
Issue number40
DOIs
Publication statusPublished - 2011

Keywords

  • EXPERIMENTAL ELECTRON-DENSITY
  • METAL ALKYL COMPLEXES
  • SILVER(I) ACETYLENE COMPLEXES
  • CARBON BOND ACTIVATION
  • RAY-DIFFRACTION DATA
  • AGOSTIC INTERACTIONS
  • TRANSITION-METALS
  • CHEMICAL-BONDS
  • WAVE-FUNCTIONS
  • 120 K

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