ZfN: Search Results

1	Author	Liuping Chen, Thomas Gross, Hans-Dietrich Lüdemann	Requires 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

2	Author	Bai Zhu, G.Wilse Robinson	Requires 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

3	Author	N. Sathyan, V. Santhanam, J. Sobhanadri	Requires 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