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Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, 160 00 Prague, Czech Republic
Academic Editor: Farid Chemat
Molecules 2021, 26(13), 3857; https://doi.org/10.3390/molecules26133857
Received: 9 June 2021 / Revised: 21 June 2021 / Accepted: 21 June 2021 / Published: 24 June 2021
(This article belongs to the Special Issue Intermolecular Interactions in Crystal Lattice)
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. View Full-Text
Keywords: solids; NMR spectroscopy; DFT calculations solids; NMR spectroscopy; DFT calculations
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MDPI and ACS Style

Dračínský, M. Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates. Molecules 2021, 26, 3857. https://doi.org/10.3390/molecules26133857

AMA Style

Dračínský M. Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates. Molecules. 2021; 26(13):3857. https://doi.org/10.3390/molecules26133857

Chicago/Turabian Style

Dračínský, Martin. 2021. "Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates" Molecules 26, no. 13: 3857. https://doi.org/10.3390/molecules26133857

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