A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems

0541429 - ÚMCH 2022 RIV CH eng J - Journal Article
Czernek, Jiří - Brus, Jiří
A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems.
International Journal of Molecular Sciences. Roč. 22, č. 7 (2021), č. článku 3333. E-ISSN 1422-0067
R&D Projects: GA MŠMT(CZ) LTAUSA18011
Research Infrastructure: e-INFRA CZ - 90140; ELIXIR-CZ - 90047
Institutional support: RVO:61389013
Keywords : proton NMR * chemical shielding * antiaromaticity
OECD category: Physical chemistry
Impact factor: 6.208, year: 2021
Method of publishing: Open access
https://www.mdpi.com/1422-0067/22/7/3333

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.
Permanent Link: http://hdl.handle.net/11104/0319042