Endohedral Clusterization of Ten Water Molecules into a “Molecular Ice” within the Hydrophobic Pocket of a Self-Assembled Cage

Abstract

An adamantanoid (H2O)10 cluster is formed within the hydrophobic cavity of a self-assembled coordination cage. This cluster is termed "molecular ice" because it is the smallest unit of naturally occurring Ic-type ice. X-ray structural analysis, coupled with neutron diffraction study, reveals that the molecular ice is formed not by a simple space-filling effect but by efficient molecular recognition within the cage via H2O:...pi interaction.