Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene
Result description
The isotropic Xe-129 NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of Xe-129 nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic Xe-129 chemical shift using nonrelativistic density functional theory as well as relativistic Breit-Pauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic Xe-129 shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total Xe-129 chemical shift.
Keywords
Xe-129 NMR chemical shiftdynamical averagingdensity functional theoryBreit-Pauli perturbation theoryrelativistic 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
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene
Original language description
The isotropic Xe-129 NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of Xe-129 nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic Xe-129 chemical shift using nonrelativistic density functional theory as well as relativistic Breit-Pauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic Xe-129 shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total Xe-129 chemical shift.
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
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
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Volume of the periodical
129
Issue of the periodical within the volume
3
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
677-684
UT code for WoS article
000290572300039
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
2011