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Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene
- 1.0388661 - ÚOCHB 2013 RIV DE eng J - Journal Article
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
R&D Projects: GA ČR GA203/09/2037; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902; European Reintegration Grant(XE) 230955; European Community(XE) 205872
Institutional research plan: CEZ:AV0Z40550506
Keywords : Xe-129 NMR chemical shift * dynamical averaging * density functional theory * Breit-Pauli perturbation theory * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.162, year: 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.
Permanent Link: http://hdl.handle.net/11104/0217658
Number of the records: 1