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Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
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SYSNO ASEP 0394735 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent Author(s) Standara, Stanislav (UOCHB-X)
Kulhánek, P. (CZ)
Marek, R. (CZ)
Straka, Michal (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 34, č. 22 (2013), s. 1890-1898Number of pages 9 s. Language eng - English Country US - United States Keywords Xe-129 NMR ; Xe@C-60 ; dynamical averaging ; explicit solvent ; relativistic effects Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/2037 GA ČR - Czech Science Foundation (CSF) GA13-03978S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000321437900004 EID SCOPUS 84880134370 DOI 10.1002/jcc.23334 Annotation The isotropic Xe-129 nuclear magnetic resonance (NMR) chemical shift (CS) in Xe@C-60 dissolved in liquid benzene was calculated by piecewise approximation to faithfully simulate the experimental conditions and to evaluate the role of different physical factors influencing the Xe-129 NMR CS. The Xe-129 shielding constant was obtained by averaging the Xe-129 nuclear magnetic shieldings calculated for snapshots obtained from the molecular dynamics trajectory of the Xe@C-60 system embedded in a periodic box of benzene molecules. Relativistic corrections were added at the Breit-Pauli perturbation theory (BPPT) level, included the solvent, and were dynamically averaged. It is demonstrated that the contribution of internal dynamics of the Xe@C-60 system represents about 8% of the total nonrelativistic NMR CS, whereas the effects of dynamical solvent add another 8%. The dynamically averaged relativistic effects contribute by 9% to the total calculated Xe-129 NMR CS. The final theoretical value of 172.7 ppm corresponds well to the experimental Xe-129 CS of 179.2 ppm and lies within the estimated errors of the model. The presented computational protocol serves as a prototype for calculations of Xe-129 NMR parameters in different Xe atom guest-host systems. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2014
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