Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene

0388661 - ÚOCHB 2013 RIV DE eng J - Článek v odborném periodiku
Standara, Stanislav - Kulhánek, P. - Marek, R. - Horníček, Jan - Bouř, Petr - Straka, Michal
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene.
Theoretical Chemistry Accounts. Roč. 129, 3/5 (2011), s. 677-684. ISSN 1432-881X. E-ISSN 1432-2234
Grant CEP: GA ČR GA203/09/2037; GA ČR GAP208/11/0105
Grant ostatní: AV ČR(CZ) M200550902; European Reintegration Grant(XE) 230955; European Community(XE) 205872
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: Xe-129 NMR chemical shift * dynamical averaging * density functional theory * Breit-Pauli perturbation theory * relativistic effects
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.162, rok: 2011

The isotropic Xe-129 NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of Xe-129 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 Xe-129 chemical shift using nonrelativistic density functional 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 Xe-129 shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total Xe-129 chemical shift.
Trvalý link: http://hdl.handle.net/11104/0217658