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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

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CB - Analytical chemistry, separation

  • OECD FORD branch

Result continuities

  • Project

  • 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

  • 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