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
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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
<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
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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
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