Publication details

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 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
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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.
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