Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F25%3A00641330" target="_blank" >RIV/61389013:_____/25:00641330 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14740/25:00142286
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc05769h" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc05769h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/D5SC05769H" target="_blank" >10.1039/D5SC05769H</a>
Alternative languages
Result language
angličtina
Original language name
Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals
Original language description
Although supramolecular interactions such as halogen bonding are often classified as “non-covalent” interactions, computational methods have predicted that they possess a significant covalent component. In this article, we adopt a unique strategy that combines experimental solid-state NMR and relativistic DFT approaches to explore the electronic nature of previously postulated supramolecular covalency [Bora et al., Chem.–Eur. J., 2017, 23, 7315]. Our approach involves the analysis of hyperfine interactions and hyperfine shifts in the NMR spectra of halogen-bonded cocrystals containing a paramagnetic transition-metal complex. We demonstrate that the hyperfine interaction pertaining to the paramagnetic transition-metal center and observed at the probed nucleus of the cocrystallized (halogen-bonded) molecule is governed by the Fermi-contact mechanism. This contact mechanism originates in “through-bond” spin transmission and, therefore, unequivocally reports on the electron sharing between the halogen-bonded molecules, i.e., halogen-bond covalency.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Science
ISSN
2041-6520
e-ISSN
2041-6539
Volume of the periodical
16
Issue of the periodical within the volume
43
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
20239-20244
UT code for WoS article
001591456500001
EID of the result in the Scopus database
2-s2.0-105025932578