Theoretical DFT study on the interaction of the fluoride anion with dodecabenzylbambus[6]uril

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924046" target="_blank" >RIV/60461373:22340/22:43924046 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22810/22:43924046 RIV/60460709:41330/22:94199
Result on the web
<a href="https://link.springer.com/content/pdf/10.1007/s00706-022-02981-1.pdf" target="_blank" >https://link.springer.com/content/pdf/10.1007/s00706-022-02981-1.pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00706-022-02981-1" target="_blank" >10.1007/s00706-022-02981-1</a>

Result language
angličtina
Original language name
Theoretical DFT study on the interaction of the fluoride anion with dodecabenzylbambus[6]uril
Original language description
By using quantum mechanical calculations, the most probable structure of the anionic complex species dodecabenzylbambus[6]uril–F− was derived. In this “asymmetrical” complex, the fluoride anion F−, included in the macrocyclic cavity, is bound by six weak C–H⋯F− hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the F− ion. The interaction energy, E(int), of the resulting anionic complex was found to be − 427.8 kJ mol−1, confirming also the formation of this complex species.
Czech name
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Czech description
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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

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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