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Cation-pi interaction of Tl with [6]helicene: Experimental and DFT study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43899602" target="_blank" >RIV/60461373:22340/15:43899602 - isvavai.cz</a>

  • Alternative codes found

    RIV/67985858:_____/15:00448643 RIV/61388955:_____/15:00448643 RIV/60460709:41330/15:68301 RIV/60461373:22810/15:43899602

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.molstruc.2015.06.080" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2015.06.080</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molstruc.2015.06.080" target="_blank" >10.1016/j.molstruc.2015.06.080</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Cation-pi interaction of Tl with [6]helicene: Experimental and DFT study

  • Original language description

    By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent thallium cation forms with [6]helicene (C26H16) the cationic complex species [Tl(C26H16)](+) in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of the [Tl(C26H16)](+) complex was derived. In the resulting complex, the "central" cation Tl+ is bound by six bonds to six carbon atoms from the two terminal benzene rings of the parent [6]helicene ligandvia cation-pi interaction. Finally, the interaction energy, E(int), of the considered cation-pi complex [Tl(C26H16)](+) was found to be -144.8 kJ/mol, confirming the formation of this cationic complex species as well.

  • 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

    <a href="/en/project/GAP207%2F10%2F1124" target="_blank" >GAP207/10/1124: Synthesis of helicenes via cycloisomerization of biphenylylnaphthalene and 1,8-diarylnaphthalene derivatives</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2015

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Molecular Structure

  • ISSN

    0022-2860

  • e-ISSN

  • Volume of the periodical

    1100

  • Issue of the periodical within the volume

    neuvedeno

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    4

  • Pages from-to

    150-153

  • UT code for WoS article

    000365361600019

  • EID of the result in the Scopus database