Theoretical study on the complexation of the chloride, bromide, and iodide 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%3A22810%2F16%3A43901625" target="_blank" >RIV/60461373:22810/16:43901625 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/16:71236 RIV/60461373:22340/16:43901625
Result on the web
<a href="http://link.springer.com/article/10.1007/s00706-015-1627-0?wt_mc=internal.event.1.SEM.ArticleAuthorAssignedToIssue" target="_blank" >http://link.springer.com/article/10.1007/s00706-015-1627-0?wt_mc=internal.event.1.SEM.ArticleAuthorAssignedToIssue</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00706-015-1627-0" target="_blank" >10.1007/s00706-015-1627-0</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical study on the complexation of the chloride, bromide, and iodide anions with dodecabenzylbambus[6]uril
Original language description
Using quantum mechanical calculations, the most probable structures of the anionic complex species dodecabenzylbambus[6]uril-Cl-, dodecabenzylbambus[6]uril-Br-, and dodecabenzylbambus[6]uril-I- were derived. In these three complexes, each of the considered univalent halide anions, included in the center of the macrocyclic cavity, is bound by 12 weak C-H center dot center dot center dot X- (X- = Cl-, Br-, I-) hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the respective anion. The lengths of these C-H center dot center dot center dot X- hydrogen bonds increase in the series of Cl- < Br- < I-.
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
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
147
Issue of the periodical within the volume
4
Country of publishing house
AT - AUSTRIA
Number of pages
7
Pages from-to
697-703
UT code for WoS article
000372290900006
EID of the result in the Scopus database
2-s2.0-84961056203