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Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?
Citation
Fuller, RO and Griffith, CS and Koutsantonis, GA and Lapere, KM and Skelton, BW and Spackman, MA and White, AH and Wild, DA, Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?, Crystengcomm, 14, (3) pp. 804-811. ISSN 1466-8033 (2012) [Refereed Article]
Copyright Statement
Copyight The Royal Society of Chemistry 2012
Abstract
The interaction between hexabromoethane and [CpRu(CO)2Br] (Cp = (η-C5H5), results in the deposition of two different isostoichiometric co-crystals, 2[CpRu(CO)2Br]·C2Br6, one crystallising in space group P![[1 with combining macron]](https://www.rsc.org/images/entities/char_0031_0304.gif)
(Z = 1) and the other in P21/n (Z = 4). These were produced in the reaction of HCBr3 and [(CpRu(CO)2)2] under indoor illumination, following a slight modification of the literature procedure. The origin of the hexabromoethane is as yet unknown but it appears to have been formed in the reaction rather than being an impurity in the bromoform. We have analysed the structures using the Hirshfeld surface approach and electrostatic potentials, supported by DFT theoretical calculations to better define the nature of intermolecular interactions in the solid state. The results indicate that the most significant interactions within both crystal forms arise not from the closest van der Waals contacts but, rather, from more distant interactions between the unsymmetrical electron distributions about the bromine atoms in the solvate and substrate molecules.
(Z = 1) and the other in P21/n (Z = 4). These were produced in the reaction of HCBr3 and [(CpRu(CO)2)2] under indoor illumination, following a slight modification of the literature procedure. The origin of the hexabromoethane is as yet unknown but it appears to have been formed in the reaction rather than being an impurity in the bromoform. We have analysed the structures using the Hirshfeld surface approach and electrostatic potentials, supported by DFT theoretical calculations to better define the nature of intermolecular interactions in the solid state. The results indicate that the most significant interactions within both crystal forms arise not from the closest van der Waals contacts but, rather, from more distant interactions between the unsymmetrical electron distributions about the bromine atoms in the solvate and substrate molecules.Item Details
| Item Type: | Refereed Article |
|---|---|
| Research Division: | Chemical Sciences |
| Research Group: | Inorganic Chemistry |
| Research Field: | Transition Metal Chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding Knowledge |
| Objective Field: | Expanding Knowledge in the Chemical Sciences |
| UTAS Author: | Fuller, RO (Dr Rebecca Fuller) |
| ID Code: | 135619 |
| Year Published: | 2012 |
| Web of Science® Times Cited: | 8 |
| Deposited By: | Chemistry |
| Deposited On: | 2019-11-05 |
| Last Modified: | 2019-12-05 |
| Downloads: | 0 |
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