Theoretical study on the complexation of bambus[6]uril with the hydrogen sulfide anion
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897120" target="_blank" >RIV/60461373:22340/14:43897120 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/14:64651
Result on the web
<a href="http://link.springer.com/article/10.1007/s00706-014-1161-5" target="_blank" >http://link.springer.com/article/10.1007/s00706-014-1161-5</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00706-014-1161-5" target="_blank" >10.1007/s00706-014-1161-5</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical study on the complexation of bambus[6]uril with the hydrogen sulfide anion
Original language description
By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril-SH- anionic complex species was derived. In this complex having C-3 symmetry, the sulfur atom of the SH- anion, included in the macrocyclic cavity, is bound by12 weak hydrogen bonds with 12 methine hydrogen atoms on the convex face of glycoluril units of the bambus[6]uril macrocycle. The interaction energy of the resulting anionic complex, involving the Boys-Bernardi counterpoise corrections of the basis setsuperposition error, was found to be -238.3 kJ/mol.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Monatshefte für Chemie
ISSN
0026-9247
e-ISSN
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Volume of the periodical
145
Issue of the periodical within the volume
6
Country of publishing house
DE - GERMANY
Number of pages
3
Pages from-to
877-879
UT code for WoS article
000337046500003
EID of the result in the Scopus database
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