Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate 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%2F60461373%3A22340%2F17%3A43903872" target="_blank" >RIV/60461373:22340/17:43903872 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/17:74576 RIV/60461373:22810/17:43903872
Result on the web
<a href="http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1299235" target="_blank" >http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1299235</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2017.1299235" target="_blank" >10.1080/00268976.2017.1299235</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate anions with dodecabenzylbambus[6]uril
Original language description
By using quantum chemical calculations, the most probable structures of the anionic complex species dodecabenzylbambus[6]uril?ClO4?, dodecabenzylbambus[6]uril?MnO4?, dodecabenzylbambus[6]uril?TcO4? and dodecabenzylbambus[6]uril?ReO4? were derived. In these four complexes, each of the considered anions, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the respective anion. Further, the corresponding interaction energies of the investigated four anionic complexes were calculated; the absolute values of these calculated energies increase in the series of ReO4? < TcO4? < MnO4? < ClO4?.
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
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
3
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
1467-1474
UT code for WoS article
000402045600003
EID of the result in the Scopus database
2-s2.0-85019257923