129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

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Authors	STANDARA Stanislav KULHÁNEK Petr MAREK Radek STRAKA Michal
Year of publication	2013
Type	Article in Periodical
Magazine / Source	Journal of Computational Chemistry
MU Faculty or unit	Central European Institute of Technology
Citation
Web	DOI: 10.1002/jcc.23334 Inside Cover
Doi	http://dx.doi.org/10.1002/jcc.23334
Field	Physical chemistry and theoretical chemistry
Keywords	129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects
Attached files	Cover_jcc23389.pdf JCC13_34_1890_jcc23334.pdf
Description	The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift. The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems.
Related projects:	CEITEC - Central European Institute of Technology SYLICA - Synergies of Life and Material Sciences to Create a New Future