Abstract
In small organic molecules, dipolar relaxation rate R1DD is the most important mechanism for 13C NMR spin relaxation. Herein, the R1DD was used to analyze force-field molecular dynamics trajectories, corresponding to some neat liquids and solutions, in order to simulate 13C relaxation. The results show a satisfactory correlation between simulated and experimental values, structure-dependent behavior and self-diffusion effects due to differences in inertia axes that could be observed by the isolated spin-pair approach that avoids the solution of relaxation matrices, which helps in interpreting 13C relaxation experimental data from a molecular dynamics approach.
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