Simulations of 129 Xe NMR chemical shift of atomic xenon 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	Article in Periodical
Magazine / Source	Theoretical Chemistry Accounts
MU Faculty or unit	Central European Institute of Technology
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	TCA11_129_677.pdf
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.
Related projects:	Proteins in metabolism and interaction of organisms with the environment Program developing interdisciplinary research POtential for the STudies of BIOMolecular INteractions CEITEC - Central European Institute of Technology