Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00543826" target="_blank" >RIV/61388963:_____/21:00543826 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/molecules26133857" target="_blank" >https://doi.org/10.3390/molecules26133857</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules26133857" target="_blank" >10.3390/molecules26133857</a>
Alternative languages
Result language
angličtina
Original language name
Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates
Original language description
Highly accurate chemical-shift predictions in molecular solids are behind the success and rapid development of NMR crystallography. However, unusually large errors of predicted hydrogen and carbon chemical shifts are sometimes reported. An understanding of these deviations is crucial for the reliability of NMR crystallography. Here, recently reported large deviations of predicted hydrogen and carbon chemical shifts of a series of solid pyridinium fumarates are thoroughly analyzed. The influence of the geometry optimization protocol and of the computational level of NMR calculations on the accuracy of predicted chemical shifts is investigated. Periodic calculations with GGA, meta-GGA and hybrid functionals are employed. Furthermore, molecular corrections at the coupled-cluster singles-and-doubles (CCSD) level are calculated. The effect of nuclear delocalization on the structure and NMR shielding is also investigated. The geometry optimization with a computationally demanding hybrid functional leads to a substantial improvement in proton chemical-shift predictions.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA20-01472S" target="_blank" >GA20-01472S: NMR crystallography of disordered systems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecules
ISSN
1420-3049
e-ISSN
1420-3049
Volume of the periodical
26
Issue of the periodical within the volume
13
Country of publishing house
CH - SWITZERLAND
Number of pages
11
Pages from-to
3857
UT code for WoS article
000671011800001
EID of the result in the Scopus database
2-s2.0-85109182116