Guest-host interaction of K0.34 Co [Fe (CN) 6] 0.75 z H2 O as investigated by a charge-density analysis

Abstract

Charge-density level structure was determined in a prototypical nanoporous material with strong guest-host interaction, K0.34 Co [Fe (CN) 6] 0.75 z H2 O (z=3.6 and 2.7). We determined atomic coordinates and occupancies (g) of three kinds of oxygen sites of guest waters, i.e., zeolite water, ligand water, and off-axis water, as a function of z. The variation in g against z indicates easily removable nature of the zeolite and off-axis waters, and robust coordination bond with the ligand water. Significant change in the charge density of the host-NC-Fe-CN-Co-NC-Fe-CN-lattice revealed hybridization effect between the off-axis water and the adjacent Co atom. © 2009 The American Physical Society.