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1Author    Liuping Chen, Thomas Gross, Hans-Dietrich LüdemannRequires cookie*
 Title    The T, /7-Dependence of the Chemical Shift of the Hydroxyl Protons in Deeply Supercooled Methanol and Water  
 Abstract    The hydroxyl proton chemical shifts 6 (H-O) of supercooled methanol (7" min = 149 K) and water have been determined (7" min = 183 K), and the pressure dependence of these shifts was measured up to 200 MPa. In both compounds the downfield shift of <5 (H-O) continues down to the lowest tempera-tures reached. This result disagrees with the two state models for the hydrogen bond formation in both liquids. The isotherms ö (H 2 0) show for T< 273 K an upfield shift that becomes more pronounced with decreasing temperature. For 6 (H-O-CH^), increasingp causes at all temperatures a downshift. 
  Reference    Z. Naturforsch. 55a, 473—477 (2000); received November 11 1999 
  Published    2000 
  Keywords    NMR, Supercooling, Pressure, Methanol, Water 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0473.pdf 
 Identifier    ZNA-2000-55a-0473 
 Volume    55 
2Author    Bai Zhu, G.Wilse RobinsonRequires cookie*
 Title    Sheng  
 Abstract    The structure and properties of a 1.791 molal aqueous LiF solution is investigated by performing molecular dynamics simulations using a water model with both bond flexibility and instantaneously responsive polarization. On average, each cation is in close contact with about one anion. This causes a strong overlap of the hydration shells and an almost complete breakdown of the surround­ ing water structure. While the lone pairs of the hydration waters in the first Li+ shell occupy preferentially tetrahedral positions, the orientational distribution of the solvent molecules around F~ is quite uniform. By comparing various autocorrelation functions of water molecules in the solution and in the pure liquid, the influence of solvated ions on the translational, rotational and vibrational motions of hydration water can be studied. M o le c u la r D y n a m ic s S tu d y o f a n A q u e o u s L iF S o lu tio n 
  Reference    Z. Naturforsch. 46a, 221—228 (1991); received October 4 1990 
  Published    1991 
  Keywords    Hydration, Ions, Water, Solubility, Ion-pairs 
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 TEI-XML for    default:Reihe_A/46/ZNA-1991-46a-0221.pdf 
 Identifier    ZNA-1991-46a-0221 
 Volume    46 
3Author    N. Sathyan, V. Santhanam, J. SobhanadriRequires cookie*
 Title    Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Quadrupole Interactions  
 Abstract    A molecular conformation study on N-Chloromethylenimine and its 1:1 dimeric form with water has been carried out using the ab-initio method at 6-31 G and 6-31 G* basis set. We consider the two most stable conformers of the N-chloromethylenimine -water binary mixture involving double hydrogen bonds. In all cases the proton affinity has been calculated. Each system considered in this work has the nuclear quadrupole interactions of the nitrogen and chlorine resonant nuclei which have been calculated and compared. It is found that the nuclear quadrupole coupling constant for the nitrogen nucleus increases in the hydrogen bonded complexes and decreases for the chlorine nucleus compared to the monomeric values. The influence of proton affinity is reflected in the nuclear quadrupole coupling constant. 
  Reference    Z. Naturforsch. 51a, 534—536 (1996); received November 20. 1995 
  Published    1996 
  Keywords    N-Chloromethylenimine, Water, Hydrogen bond Nuclear Quadrupole Coupling Con-stant, Proton Affinity, Ab-initio 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0534.pdf 
 Identifier    ZNA-1996-51a-0534 
 Volume    51