Publication details
129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
| Authors | |
|---|---|
| Year of publication | 2013 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Computational Chemistry |
| MU Faculty or unit | |
| Citation | |
| Web | |
| Doi | http://dx.doi.org/10.1002/jcc.23334 |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | 129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects |
| Attached files | |
| Description | The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift. The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems. |
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