Abstract
The contributions of solvent screening and fluctuations to the 23 Na + NMR quadrupolar relaxation rate in a model aqueous ion pair, sodium dimethylphosphate, have been studied using molecular dynamics simulations. Four specific relative interionic geometries are considered, corresponding to models of association of sodium ions with DNA in both inner-sphere and outer-sphere complexes. Analysis of the autocorrelation function of the electric field gradient (efg) at the sodium nucleus indicates correlation times comparable to those for the unpaired ion. The influences of the short-ranged and Coulombic interactions on the efg at the sodium nucleus have been evaluated
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