Simulation of 129Xe NMR chemical shift of Xe@C60 dissolved in liquid benzene

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Authors	STANDARA Stanislav KULHÁNEK Petr MAREK Radek HORNÍČEK Jan BOUŘ Petr STRAKA Michal
Year of publication	2011
Type	Conference abstract
MU Faculty or unit	Faculty of Science
Citation
Description	The sensitivity of the 129Xe NMR chemical shift to the environment of the Xe atom provides a unique non-invasive tool for studying different materials, electronic and solvent effects, microscopic biological processes, etc. The aim of this study is to demonstrate how the dynamic effects arising from intermolecular interactions influence the 129Xe NMR chemical shift. The isotropic 129Xe NMR chemical shift of Xe@C60 dissolved in liquid benzene was simulated by combining classical MD and QM calculations (using nonrelativistic DFT as well as relativistic Breit-Pauli perturbation corrections). Present theoretical results are in a good agreement with the experimental data. We believe that this approach can be extended to more complex xenon guest-host systems.
Related projects:	Proteins in metabolism and interaction of organisms with the environment