Since the observed attraction between molecular bromine and 1,4-dioxane,in 1954 scientists have sought to understand the nature of halogen bonding. This nonbonding interaction, where a halogen counter-intuitively acts as an electron pair acceptor can be structurally characterized in terms of nonbonding distance, angle, and atomic species. Currently, the intermolecular force felt to be most responsible for the interaction is electrostatics;  however, evidence suggests that alternate forces such as dispersion and exchange repulsion contribute significantly to the geometric anisotropy and periodic trends characteristic of halogen bonding. An electronic structure analysis starting with halogen atoms and proceeding up to halogenated uracils has been carried out that highlights the importance of exchange repulsion.

Analysis of the components of halogen bonding

249th National Meeting (2015)

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