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The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge‐Density Analysis |
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| Authors: | Thai Thanh Thu Bui Slimane Dahaoui Dr Claude Lecomte Prof Gautam R Desiraju Prof Enrique Espinosa Prof |
| Institution: | 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;2. School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India) |
| 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.  |
| Keywords: | charge density chlorine crystal engineering halogen bonding supramolecular chemistry |