Endohedral clusterization of ten water molecules into a "molecular ice" within the hydrophobic pocket of a self-assembled cage

Yoshizawa, Michito*; Kusukawa, Takahiro*; Kawano, Masaki*; Ohara, Takashi; Tanaka, Ichiro*; Kurihara, Kazuo; Niimura, Nobuo*; Fujita, Makoto*

Journal of the American Chemical Society, 127(9), p.2798 - 2799, 2005/03

https://doi.org/10.1021/ja043953w

An adamantanoid (HO)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 HO:...pi interaction.