Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F11%3A00052404" target="_blank" >RIV/00216224:14740/11:00052404 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00214-011-0930-z" target="_blank" >http://dx.doi.org/10.1007/s00214-011-0930-z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-011-0930-z" target="_blank" >10.1007/s00214-011-0930-z</a>
Alternative languages
Result language
angličtina
Original language name
Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene
Original language description
The isotropic 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of 129Xe 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 129Xe chemical shift using nonrelativistic density func- tional 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 129Xe shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total 129Xe chemical shift.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - 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
<a href="/en/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: Central european institute of technology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach
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
US - UNITED STATES
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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