Cation-pi interaction of Li with [6]helicene: Experimental and theoretical study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22810%2F16%3A43902097" target="_blank" >RIV/60461373:22810/16:43902097 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/16:72889 RIV/60461373:22340/16:43902097
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2016.10.042" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2016.10.042</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2016.10.042" target="_blank" >10.1016/j.cplett.2016.10.042</a>

Result language
angličtina
Original language name
Cation-pi interaction of Li with [6]helicene: Experimental and theoretical study
Original language description
By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the lithium cation (Li+) forms with racemic [6] helicene (C26H16) the cationic complex species [Li(C26H16)](+). Further, applying quantum chemical DFT calculations, the most probable structure of the [Li(C26H16)](+) complex was derived. In the resulting "asymmetrical" complex, the "central" cation Li+ is bound by six bonds to six carbon atoms from the two terminal benzene rings of the parent [6] helicene ligand via cation-pi interaction. Finally, the interaction energy, E(int), of the considered cation-pi complex [Li (C26H16)](+) was found to be -248.0 kJ/mol, confirming the formation of this cationic complex species as well.
Czech name
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Czech description
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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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Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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