Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00531939" target="_blank" >RIV/61388963:_____/20:00531939 - isvavai.cz</a>
Alternative codes found
RIV/70883521:28610/20:63526441
Result on the web
<a href="https://doi.org/10.1002/cphc.202000629" target="_blank" >https://doi.org/10.1002/cphc.202000629</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.202000629" target="_blank" >10.1002/cphc.202000629</a>
Alternative languages
Result language
angličtina
Original language name
Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids
Original language description
The factors contributing to the accuracy of quantum‐chemical calculations for the prediction of proton NMR chemical shifts in molecular solids are systematically investigated. Proton chemical shifts of six solid amino acids with hydrogen atoms in various bonding environments (CH, CH2, CH3, OH, SH and NH3) were determined experimentally using ultra‐fast magic‐angle spinning and proton‐detected 2D NMR experiments. The standard DFT method commonly used for the calculations of NMR parameters of solids is shown to provide chemical shifts that deviate from experiment by up to 1.5 ppm. The effects of the computational level (hybrid DFT functional, coupled‐cluster calculation, inclusion of relativistic spin‐orbit coupling) are thoroughly discussed. The effect of molecular dynamics and nuclear quantum effects are investigated using path‐integral molecular dynamics (PIMD) simulations. It is demonstrated that the accuracy of the calculated proton chemical shifts is significantly better when these effects are included in the calculations.
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
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
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
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
18
Country of publishing house
DE - GERMANY
Number of pages
9
Pages from-to
2075-2083
UT code for WoS article
000562469600001
EID of the result in the Scopus database
2-s2.0-85089863873