Journal of Chemical Physics, Vol.103, No.9, 3341-3349, 1995
Solvent Effects on Nuclear Shielding of Neon
Computer simulations of neon dissolved in a variety of organic, liquids are used to explore the origins of solvent-induced changes in the neon shielding parameter. Relying on recent theoretical calculations, it is demonstrated that short-range (van der Waals) interactions between the rare gas atom and solvent molecules are the predominant source of the shielding parameter changes. The treatment used leads to calculated solvent-induced changes for solvents as diverse as water and hexane that are in good agreement with experimental observations.
Keywords:MOLECULAR-DYNAMICS SIMULATION;LIQUID CARBON-TETRACHLORIDE;MONTE-CARLO SIMULATIONS;X-RAY-DIFFRACTION;MAGNETIC-RELAXATION;NEUTRON-DIFFRACTION;CHEMICAL-SHIFT;COMPUTER-SIMULATION;AQUEOUS MIXTURES;METHYL-IODIDE