Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00394735" target="_blank" >RIV/61388963:_____/13:00394735 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1002/jcc.23334" target="_blank" >http://dx.doi.org/10.1002/jcc.23334</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.23334" target="_blank" >10.1002/jcc.23334</a>

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

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

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

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

—

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

—