Probing Weak Halogen Bonding in Aqueous Solution

C residual dipolar couplings. Density functional theory calculations corroborate the experimentally observed trends. Our work presents one of the very first detailed experimental characterizations of halogen bonding in aqueous solution and a methodology that allows systematic assessment of this interaction in the solvent most relevant for drug discovery. Due to the modularity of the presented model system, the strategy is easily transferable to the characterization of other single, weak noncovalent interactions, such as hydrogen, chalcogen, pnictogen, and tetrel bonds, Coulomb forces, or π interactions in dilute aqueous solution.