Počet záznamů: 1
Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
- 1.
SYSNO ASEP 0394735 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent Tvůrce(i) Standara, Stanislav (UOCHB-X)
Kulhánek, P. (CZ)
Marek, R. (CZ)
Straka, Michal (UOCHB-X) RID, ORCIDCelkový počet autorů 4 Zdroj.dok. Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 34, č. 22 (2013), s. 1890-1898Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Xe-129 NMR ; Xe@C-60 ; dynamical averaging ; explicit solvent ; relativistic effects Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/09/2037 GA ČR - Grantová agentura ČR GA13-03978S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000321437900004 EID SCOPUS 84880134370 DOI 10.1002/jcc.23334 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2014
Počet záznamů: 1