Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
Result description
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 boxof 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
Keywords
Xe-129 NMRXe@C-60dynamical averagingexplicit solventrelativistic effects
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
Original language description
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 boxof 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
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
34
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
1890-1898
UT code for WoS article
000321437900004
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2013