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

Hazel A Sparkes; Tobias Kramer; Simon K Brayshaw; Jennifer C Green; Andrew S Weller; Judith A K Howard

doi:10.1039/c1dt10303b

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

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

Department of Chemistry

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17 Citations (SciVal)

Abstract

Transition-metal complexes containing (C-C)&rarrM -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)&rarrM -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)][HCB 11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C-C)&rarrRh 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 (C-C)&rarrRh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.

Original language	English
Pages (from-to)	10708-10718
Number of pages	11
Journal	Dalton Transactions
Volume	40
Issue number	40
DOIs	https://doi.org/10.1039/c1dt10303b
Publication status	Published - 28 Oct 2011

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title = "Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex",

abstract = "Transition-metal complexes containing (C-C)&rarrM -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)&rarrM -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)][HCB 11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C-C)&rarrRh 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 (C-C)&rarrRh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.",

author = "Sparkes, {Hazel A} and Tobias Kramer and Brayshaw, {Simon K} and Green, {Jennifer C} and Weller, {Andrew S} and Howard, {Judith A K}",

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doi = "10.1039/c1dt10303b",

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T1 - Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex

AU - Sparkes, Hazel A

AU - Kramer, Tobias

AU - Brayshaw, Simon K

AU - Green, Jennifer C

AU - Weller, Andrew S

AU - Howard, Judith A K

PY - 2011/10/28

Y1 - 2011/10/28

N2 - Transition-metal complexes containing (C-C)&rarrM -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)&rarrM -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)][HCB 11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C-C)&rarrRh 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 (C-C)&rarrRh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.

AB - Transition-metal complexes containing (C-C)&rarrM -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)&rarrM -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)][HCB 11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C-C)&rarrRh 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 (C-C)&rarrRh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.

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DO - 10.1039/c1dt10303b

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ER -

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

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