Simulations of 129Xe NMR chemical shift of atomic xenon dissolved in liquid benzene |
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Authors: | Stanislav Standara Petr Kulh??nek Radek Marek Jan Horn???ek Petr Bou? Michal Straka |
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Institution: | 1. National Center for Biomolecular Research, Masaryk University, Kamenice 5/A4, 62500, Brno, Czech Republic 2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo n??m. 2, 16610, Prague, Czech Republic
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Abstract: | The isotropic 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of 129Xe nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic 129Xe chemical shift using nonrelativistic density functional theory as well as relativistic Breit?CPauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic 129Xe shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total 129Xe chemical shift. |
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