Dynamics of [Zn(D2O)6] in [Zn(D2O)6][SiF6] crystal as studied by 1D, 2D spectra and spin-lattice relaxation time of H NMR |
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Authors: | Takashi Araya Akira NiwaMotohiro Mizuno Kazunaka Endo |
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Institution: | Department of Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa, Ishikawa 920-1192, Japan |
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Abstract: | The dynamics of Zn(D2O)6]2+ in Zn(D2O)6]SiF6] was investigated by 2H NMR one-dimensional spectra, two-dimensional exchange spectra and spin-lattice relaxation time (T1). The lineshapes of those spectra and T1 were dominated by the 180° flip of the water molecules and the reorientation of Zn(D2O)6]2+ about the C3 axis. The variation of lineshape of the one-dimensional spectrum below room temperature can be explained by only the 180° flip of the water molecules. The spectrum at room temperature showed a typical shape due to the rapid 180° flip of water molecules. The change in lineshape of the one-dimensional 2H NMR spectrum is caused by the three-site jump of Zn(D2O)6]2+ about its C3 axis above 333 K. Information of the reorientation of Zn(D2O)6]2+ below 333 K could not be obtained from the one-dimensional spectrum and T1. In this temperature range, the two-dimensional exchange spectrum was effective for analysis of molecular motion. The effects of multiple motions, the 180° flip of the water molecules and the reorientation of Zn(D2O)6]2+ about the C3 axis, on the lineshape of the two-dimensional exchange spectrum were studied using spectral simulation. |
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Keywords: | Deuterium NMR 2D exchange spectrum Spectral simulation Coordination space |
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