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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

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, ORCID}
Number of authors	4
Source Title	Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651 Roč. 34, č. 22 (2013), s. 1890-1898
Number 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 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2014

Number of the records: 1