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Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids
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SYSNO ASEP 0531939 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids Author(s) Dračínský, Martin (UOCHB-X) RID, ORCID
Vícha, Jan (UOCHB-X) ORCID, RID
Bártová, Kateřina (UOCHB-X)
Hodgkinson, P. (GB)Source Title ChemPhysChem. - : Wiley - ISSN 1439-4235
Roč. 21, č. 18 (2020), s. 2075-2083Number of pages 9 s. Language eng - English Country DE - Germany Keywords amino acids ; density functional calculations ; molecular dynamics ; NMR spectroscopy ; solid state Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA20-01472S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 UT WOS 000562469600001 EID SCOPUS 85089863873 DOI 10.1002/cphc.202000629 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2021 Electronic address https://doi.org/10.1002/cphc.202000629
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