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'Molecular dynamics' in keywords Facet   section ZfN Section A  [X]
Facet   Publication Year 1992  [X]
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1992[X]
1Author    Keizo Horiuchi, Daiyu NakamuraRequires cookie*
 Title    Chlorine Nuclear Spin-Spin Relaxation Mechanism in Mg(H 2 0) 6 SnCl 6 as Studied by NQR and NMR Techniques  
 Abstract    The 35 C1 NQR spin-lattice relaxation time T1Q, spin-spin-relaxation time T2Q, and J H NMR spin-lattice relaxation time in the rotating frame T le in Mg(H20)6SnCl6 were measured as functions of temperature. Above room temperature T2q increased rapidly with increasing temperature, which can be explained by fluctuations of the local magnetic field at the chlorine nuclei due to cationic motions. From the T le experiments, these motions are found to be attributable to uniaxial and overall reorientations of [Mg(H20)6] 2+ ions with activation energies of 95 and 116 kJ mol -1 , respectively. Above ca. 350 K, T1Q decreased rapidly with increasing temperature, which indicates a reorientational motion of [SnCl6] 2-ions with an activation energy of 115 kJ mol -1 . 
  Reference    Z. Naturforsch. 47a, 277—282 (1992); received October 29 1991 
  Published    1992 
  Keywords    Complex compounds, Molecular dynamics, Nuclear relaxation, Nuclear quadrupole resonance, Nuclear magnetic resonance 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0277.pdf 
 Identifier    ZNA-1992-47a-0277 
 Volume    47 
2Author    Günter Burbach, Norbert Weiden, Alarich WeissRequires cookie*
 Title    Molecular Motions in Solid [Sb(CH 3 ) 4 ]PF 6 . A Combined 19 F Nuclear Magnetic Resonance and Quasielastic Neutron Scattering Study  
 Abstract    The molecular dynamics of tetramethylstibonium hexafluorophosphate, [Sb(CH 3) 4 ]PF 6 , is inves-tigated over a broad temperature range. NMR spin lattice relaxation times and the NMR second moments of the *H and F nuclei were determined in the range 8.6 < T/K ^ 332.3 for polycrystalline [Sb(CH 3) 4 ]PF 6 . The complex cation undergoes isotropic tumbling for T>260 K and thermally activated methyl group rotation in the temperature range T< 196 K. The activation energies for the transition from methyl group rotation to cation reorientation, as derived from NMR wideline (18.1 kJ/mol) and relaxation (22.7 kJ/mol) measurements, match. At very low temperatures pseudo classical line narrowing is observed, indicating tunneling motions of the methyl groups. The exis-tence of two crystallographically inequivalent methyl groups is found by X-ray structure analysis at room temperature. The space group is P6 3 mc, Z = 2; a = 738.6 pm, c = 1089.3 pm. It is confirmed by two steps in the temperature dependence of the signal intensity of the quasielastic line in neutron fixed window measurements in the temperature range 2 < T/K <148. The low temperature spin lattice relaxation times can be explained qualitatively by contributions of two crystallographically inequivalent methyl groups. Apparent activation energies for the two crystallographically different methyl groups are estimated. The complex anion undergoes isotropic tumbling in the temperature range 95 < T/K < 330. Above 330 K additionally translational motion is activated. Below 95 K the rotational motion of PF 6 e is freezing in via an uniaxial state in range 40 < T/K <80. Activation energies for both isotropical tumbling (10.5 kJ/mol) and uniaxial rotation (5.8 kJ/mol) have been derived from 19 F NMR spin lattice relaxation. 
  Reference    Z. Naturforsch. 47a, 689—701 (1992); received January 16 1992 
  Published    1992 
  Keywords    Complex compounds, Molecular dynamics, Rotational tunneling, Nuclear magnetic resonance spectroscopy, Quasielastic neutron scattering 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0689.pdf 
 Identifier    ZNA-1992-47a-0689 
 Volume    47