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

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

doi:10.1021/ja043953w

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

J Am Chem Soc. 2005 Mar 9;127(9):2798-9. doi: 10.1021/ja043953w.

Authors

Michito Yoshizawa¹, Takahiro Kusukawa, Masaki Kawano, Takashi Ohhara, Ichiro Tanaka, Kazuo Kurihara, Nobuo Niimura, Makoto Fujita

Affiliation

¹ Department of Applied Chemistry, School of Engineering, The University of Tokyo and CREST, Japan Science and Technology Agency, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.

PMID: 15740084
DOI: 10.1021/ja043953w

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.