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Combined Application of NOE Experiment and Force-Field Calculations for the Solution of a Stereochemical Problem The determination of NO effects using modern NMR techniques yields valuable information on internuclear distances in molecules. The correct interpretation of these effects in highly flexible molecules with anisotropic internal motions can be improved in reliability and efficiency by the concomitant application of force field calculation. The evaluation of an additional parameter from the results of such a calculation, which can directly be correlated with the experimental data, is demonstrated. Nevertheless, inherent problems in both the NOE measurements and molecular mechanics should be taken into account for a careful interpretation of the results.  相似文献   

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Calorimetric Investigations of the Effect of Water on the Solution Process of Aerosol OT in Apolar Media. Heats of solution of Aerosol OT in apolar solvents are influenced considerably by already small amounts of water. Calorimetric investigations of the solution process with differently dried surfactant and solvent samples showed the predominating effect on the heats of hydration with regard to the ionic and polar groups of the surfactant. Only if the hydration is finished prior to the process of solution, the latter is endothermic. An estimation of the various enthalpic contributions demonstrates that the destruction of the coherence of the built-in water within the surfactant is decisive in the latter case. Two models corresponding to definite structures of the liquid crystalline mesophase of the surfactant show very satisfactory agreement with the experimental ΔH-values.  相似文献   

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