Exploring accuracy limits of predictions of the 1H NMR chemical shielding anisotropy in the solid state

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F19%3A00504683" target="_blank" >RIV/61389013:_____/19:00504683 - isvavai.cz</a>
Result on the web
<a href="https://www.mdpi.com/1420-3049/24/9/1731/pdf" target="_blank" >https://www.mdpi.com/1420-3049/24/9/1731/pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules24091731" target="_blank" >10.3390/molecules24091731</a>

Result language
angličtina
Original language name
Exploring accuracy limits of predictions of the 1H NMR chemical shielding anisotropy in the solid state
Original language description
The 1H chemical shielding anisotropy (CSA) is an NMR parameter that is exquisitely sensitive to the local environment of protons in crystalline systems, but it is difficult to obtain it experimentally due to the need to concomitantly suppress other anisotropic interactions in the solid-state NMR (SSNMR) pulse sequences. The SSNMR measurements of the 1H CSA are particularly challenging if the fast magic-angle-spinning (MAS) is applied. It is thus important to confront the results of both the single-crystal (SC) and fast-MAS experiments with their theoretical counterparts. Here the plane-waves (PW) DFT calculations have been carried out using two functionals in order to precisely characterize the structures and the 1H NMR chemical shielding tensors (CSTs) of the solid forms of maleic, malonic, and citric acids, and of L-histidine hydrochloride monohydrate. The level of agreement between the PW DFT and either SC or fast-MAS SSNMR 1H CSA data has been critically compared. It has been found that for the eigenvalues of the 1H CSTs provided by the fast-MAS measurements, an accuracy limit of current PW DFT predictions is about two ppm in terms of the standard deviation of the linear regression model, and sources of this error have been thoroughly discussed.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10404 - Polymer science

Project
<a href="/en/project/LO1507" target="_blank" >LO1507: Polymers for Advanced Technologies and a Better Quality of Life</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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