Halogen Bonds in Clathrate Cages: A Real Space Perspective

In this paper we present real space analyses of the nature of the dihalogen‐water cage interactions in the 512 and 51262 clathrate cages containing chlorine and bromine, respectively. Our Quantum Theory of Atoms in Molecules and Interacting Quantum Atoms results provide strong indications that halogen bonding is present even though the lone pairs of water molecules are already engaged in hydrogen bonding interactions. Real space analyses show evidence of halogen bonding in dihalogen‐water clathrates