Theoretical study on the complexation of the hexafluorophosphate, hexafluoroarsenate, and hexafluoroantimonate anions with dodecabenzylbambus[6] uril
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41330%2F20%3A85119" target="_blank" >RIV/60460709:41330/20:85119 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/20:43920608
Result on the web
<a href="https://link.springer.com/article/10.1007/s00706-020-02569-7" target="_blank" >https://link.springer.com/article/10.1007/s00706-020-02569-7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00706-020-02569-7" target="_blank" >10.1007/s00706-020-02569-7</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical study on the complexation of the hexafluorophosphate, hexafluoroarsenate, and hexafluoroantimonate anions with dodecabenzylbambus[6] uril
Original language description
Applying quantum chemical calculations, the most likely conformations of the anionic complex species dodecabenzylbambus 6 uril-PF6-, dodecabenzylbambus 6 uril-AsF6-, and dodecabenzylbambus 6 uril-SbF6- were found. In all these complexes, the considered anions, incorporated in the ligand cavity, are bound by hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units of the dodecabenzylbambus 6 uril ligand and fluorine atoms of the respective central anion. Moreover, the interaction energies of the investigated three anionic complexes were calculated. The absolute values of these calculated energies increase in the series of SbF6- AsF6- PF6-.
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
—
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
MONATSHEFTE FUR CHEMIE
ISSN
0026-9247
e-ISSN
1434-4475
Volume of the periodical
151
Issue of the periodical within the volume
3
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
7
Pages from-to
369-375
UT code for WoS article
000522023400001
EID of the result in the Scopus database
2-s2.0-85082421259