Halogen Bonds in Clathrate Cages: A Real Space Perspective

Abstract

Abstract In this paper we present real space analyses of the nature of the dihalogen‐water cage interactions in the 5 12 and 5 12 6 2 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.