Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F17%3A00475509" target="_blank" >RIV/61389013:_____/17:00475509 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.cplett.2017.06.026" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2017.06.026</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cplett.2017.06.026" target="_blank" >10.1016/j.cplett.2017.06.026</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate

Popis výsledku v původním jazyce

The magnitudes of the magnetic interactions in crystalline Cs2CrO4 have been described using the plane-wave DFT treatment. A good level of agreement between the calculated and measured data has been found, and its relevance for structural studies of cesium-containing compounds has been discussed. This computational approach has been also used to reveal the absolute orientations in the Cs2CrO4 crystal frame of the 133Cs NMR chemical shielding and EFG tensors of all the crystallographically and magnetically distinct sites, and the results have been compared to the findings of several experimental investigations. The related tensorial transformations have been described in detail.

Název v anglickém jazyce

Describing the anisotropic 133Cs solid state NMR interactions in cesium chromate

Popis výsledku anglicky

The magnitudes of the magnetic interactions in crystalline Cs2CrO4 have been described using the plane-wave DFT treatment. A good level of agreement between the calculated and measured data has been found, and its relevance for structural studies of cesium-containing compounds has been discussed. This computational approach has been also used to reveal the absolute orientations in the Cs2CrO4 crystal frame of the 133Cs NMR chemical shielding and EFG tensors of all the crystallographically and magnetically distinct sites, and the results have been compared to the findings of several experimental investigations. The related tensorial transformations have been described in detail.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

<a href="/cs/project/LO1507" target="_blank" >LO1507: Polymery pro pokročilé technologie i kvalitnější život</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

—

Svazek periodika

684

Číslo periodika v rámci svazku

16 September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

8-13

Kód UT WoS článku

000407404400002

EID výsledku v databázi Scopus

2-s2.0-85020893885