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A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems
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SYSNO ASEP 0541429 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDArticle number 3333 Source Title International Journal of Molecular Sciences. - : MDPI
Roč. 22, č. 7 (2021)Number of pages 12 s. Language eng - English Country CH - Switzerland Keywords proton NMR ; chemical shielding ; antiaromaticity Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects LTAUSA18011 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
ELIXIR-CZ - 90047 - Ústav organické chemie a biochemie AV ČR, v. v. i.Method of publishing Open access Institutional support UMCH-V - RVO:61389013 UT WOS 000638633100001 EID SCOPUS 85102886575 DOI 10.3390/ijms22073333 Annotation The liquid state NMR chemical shift of protons is a parameter frequently used to characterize host–guest complexes. Its theoretical counterpart, that is, the 1H NMR chemical shielding affected by the solvent (1H CS), may provide important insights into spatial arrangements of supramolecular systems, and it can also be reliably obtained for challenging cases of an aggregation of aromatic and antiaromatic molecules in solution. This computational analysis is performed for the complex of coronene and an antiaromatic model compound in acetonitrile by employing the GIAO-B3LYP-PCM approach combined with a saturated basis set. Predicted 1H CS values are used to generate volumetric data, whose properties are thoroughly investigated. The 1H CS isosurface, corresponding to a value of the proton chemical shift taken from a previous experimental study, is described. The presence of the 1H CS isosurface should be taken into account in deriving structural information about supramolecular hosts and their encapsulation of small molecules. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2022 Electronic address https://www.mdpi.com/1422-0067/22/7/3333
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