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

doi:10.1039/c1dt10303b

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

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

17 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 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 - 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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@article{5e34f8ca3f044e7ea7d59be7c64b6ed9,

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

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.",

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",

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

year = "2011",

doi = "10.1039/c1dt10303b",

language = "English",

volume = "40",

pages = "10708--10718",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "Royal Society of Chemistry",

number = "40",

}

TY - JOUR

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

AU - Sparkes, Hazel A.

AU - Kraemer, Tobias

AU - Brayshaw, Simon K.

AU - Green, Jennifer C.

AU - Weller, Andrew S.

AU - Howard, Judith A. K.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - EXPERIMENTAL ELECTRON-DENSITY

KW - METAL ALKYL COMPLEXES

KW - SILVER(I) ACETYLENE COMPLEXES

KW - CARBON BOND ACTIVATION

KW - RAY-DIFFRACTION DATA

KW - AGOSTIC INTERACTIONS

KW - TRANSITION-METALS

KW - CHEMICAL-BONDS

KW - WAVE-FUNCTIONS

KW - 120 K

U2 - 10.1039/c1dt10303b

DO - 10.1039/c1dt10303b

M3 - Article (Academic Journal)

C2 - 21912799

SN - 1477-9226

VL - 40

SP - 10708

EP - 10718

JO - Dalton Transactions

JF - Dalton Transactions

IS - 40

ER -

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

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