Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F20%3A00509761" target="_blank" >RIV/61389013:_____/20:00509761 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/20:00509761 RIV/68407700:21340/20:00339523
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S000926141930836X?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S000926141930836X?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2019.136855" target="_blank" >10.1016/j.cplett.2019.136855</a>
Alternative languages
Result language
angličtina
Original language name
Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
Original language description
The practical level of accuracy of the plane-waves (PW) DFT calculations of the 91Zr chemical shielding (CS) and electric field gradient (EFG) solid-state NMR parameters has been thoroughly investigated to aid in structural studies of crystalline zirconium-containing systems. The CS and EFG data have been shown to be reliably described over wide ranges of benchmarking values by PW DFT calculations with an approximate inclusion of relativistic effects. Based on this, the 91Zr CS scale has been proposed, and the La2Zr2O7 pyrochlore has been investigated theoretically in terms of spatial orientations of its 91Zr CS and EFG tensors.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
<a href="/en/project/GA19-05259S" target="_blank" >GA19-05259S: Combining advanced ultra-wideline ssNMR spectroscopy with XRPD and Computational Chemistry to study organo-metallic and frameworks materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
738
Issue of the periodical within the volume
January
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
1-7
UT code for WoS article
000501784200042
EID of the result in the Scopus database
2-s2.0-85073560174