A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F21%3A00541429" target="_blank" >RIV/61389013:_____/21:00541429 - isvavai.cz</a>
Result on the web
<a href="https://www.mdpi.com/1422-0067/22/7/3333" target="_blank" >https://www.mdpi.com/1422-0067/22/7/3333</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ijms22073333" target="_blank" >10.3390/ijms22073333</a>
Alternative languages
Result language
angličtina
Original language name
A volumetric analysis of the 1H NMR chemical shielding in supramolecular systems
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LTAUSA18011" target="_blank" >LTAUSA18011: Ab Initio Investigation of Polymorphism of Active Pharmaceutical Ingredients Supported by State of the Art NMR Crystallographic and Calorimetric Experiments.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Molecular Sciences
ISSN
1422-0067
e-ISSN
1422-0067
Volume of the periodical
22
Issue of the periodical within the volume
7
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
3333
UT code for WoS article
000638633100001
EID of the result in the Scopus database
2-s2.0-85102886575