Simulations of 129Xe chemical shift of atomic xenon dissolved in liquid benzene
| Autoři | |
|---|---|
| Rok publikování | 2010 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | The sensitivity of the 129Xe NMR chemical shift to the environment of the Xe atom provides an excellent non-invasive tool for studying different materials, electronic and solvent effects, microscopic biological processes, etc. Computational studies help to predict the 129Xe NMR parameters and are very useful in interpretations of the experimental data. In this pilot study , our goal was to demonstrate how the dynamic effects arising from intermolecular interactions of xenon atom with surrounding solvent (here benzene) influence the 129Xe NMR chemical shift. Snapshots from the trajectory were truncated to the 1st solvation shell and used in the quantum-chemical calculations of 129Xe chemical shift at both the nonrelativistic and relativistic BPPT levels. The resulting time-averaged isotropic 129Xe chemical shift is in excellent agreement with previously reported experimental data. Relativistic corrections to the 129Xe chemical shift represent about 8% of the total calculated chemical shift. We find out that the 129Xe NMR shifts are strongly influenced by the benzene solvent molecules. MD simulation in combination with the BHandHLYP calculations of the snapshots provides affordable results that can be used for supporting the experiment or serve as a model in more complicated computational studies./final project results/ |
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