Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene
| Authors | |
|---|---|
| Year of publication | 2011 |
| Type | Article in Periodical |
| Magazine / Source | Theoretical Chemistry Accounts |
| MU Faculty or unit | |
| Citation | |
| Web | DOI: 10.1007/s00214-011-0930-z |
| Doi | http://dx.doi.org/10.1007/s00214-011-0930-z |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Breit–Pauli perturbation theory; Density functional theory; Dynamical averaging; Relativistic effects; Xe NMR chemical shift |
| Attached files | |
| Description | 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 func- tional theory as well as relativistic Breit–Pauli 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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