Halogen Bonds in Clathrate Cages: A Real Space Perspective

Abstract

AbstractIn 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.

Aurora Costales Castro

Associate Professor

Associate Professor of Physical Chemistry at the University of Oviedo. Her research applies quantum chemical topology to study chemical bonding in solids, clusters, and molecular systems.