The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis

Authors

  • Thai Thanh Thu Bui,

    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (UMR 7036), Nancy Université, Faculté des Sciences et Techniques, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France), Fax: (+33) 383-406492
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  • Slimane Dahaoui Dr.,

    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (UMR 7036), Nancy Université, Faculté des Sciences et Techniques, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France), Fax: (+33) 383-406492
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  • Claude Lecomte Prof.,

    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (UMR 7036), Nancy Université, Faculté des Sciences et Techniques, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France), Fax: (+33) 383-406492
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  • Gautam R. Desiraju Prof.,

    1. School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India)
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  • Enrique Espinosa Prof.

    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (UMR 7036), Nancy Université, Faculté des Sciences et Techniques, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France), Fax: (+33) 383-406492
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  • This work has been supported by the French Agence Nationale de la Recherche (grant ANR-08-BLAN-0091-01). G.R.D. thanks the DST, New Delhi, for the award of a J. C. Bose Fellowship. T.T.T.B. thanks the French Ministry of Research for a doctoral fellowship.

Abstract

Slightly attractive: The attractive and anisotropic nature of the Cl⋅⋅⋅Cl interaction in C6Cl6 is experimentally demonstrated from an expansion of the electron density ρ(r) around the chlorine nuclei. The interaction is explained in a model in which there is a bonding attraction involving electron-deficient (see picture, blue) and electron-rich (red) regions of adjacent Cl atoms.

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