Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: CEITEC - central european institute of technology</a><br>

Návaznosti

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

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

129

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

677-684

Kód UT WoS článku

000290572300039

EID výsledku v databázi Scopus

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