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Water Molecular Motion and Hydrogen Bond in Paramagnetic [Cu(H

2

O)

6

][PtCl

6

] as Studied by Single Crystal

2

H NMR

Motohiro Mizuno, Takahiro Iijima, Kengo Orii, and Masahiko Suhara

Department of Chemistry, Faculty of Science, Kanazawa University, Kanazawa 920-1192, Japan Reprint requests to Dr. M. M.; E-mail: mizuno@wriron1.s.kanazawa-u.ac.jp

Z. Naturforsch. 55 a, 178–182 (2000); received August 23, 1999

Presented at the XVth International Symposium on Nuclear Quadrupole Interactions, Leipzig, Germany, July 25 - 30, 1999.

The temperature and angular dependences of the2H NMR spectrum were measured for single crystal [Cu(H2O)6][PtCl6]. (e2Qq=h,) = (132 kHz, 0.72) were obtained for the D nucleus averaged by the fast 180flip of the water molecule at 297 K. D1(236 kHz, 0.10) and D2(246 kHz, 0.09) were obtained for two unequal D nuclei of the water molecule at 133 K. BelowTc, at least three nonequivalent waters were found to exist. The jumping rate for the 180flip of the water molecule (k) was obtained from the simulation of2H NMR spectra atH0k[111] direction. The activation energy Ea and the jumping rate at infinite temperature were estimated from the temperature dependence ofkto be 24kJmol 1and 11013s 1.

Key words: Phase Transition; 2H NMR; Nuclear Quadrupole Interaction; Paramagnetic Shift;

Molecular Dynamics.

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