Interaction of the lithium cation with [2.2.2]paracyclophane: Experimental and theoretical study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F21%3A43921190" target="_blank" >RIV/60461373:22340/21:43921190 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22810/21:43921190 RIV/60460709:41330/21:89925
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0022286021001575" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0022286021001575</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2021.130026" target="_blank" >10.1016/j.molstruc.2021.130026</a>

Result language
angličtina
Original language name
Interaction of the lithium cation with [2.2.2]paracyclophane: Experimental and theoretical study
Original language description
By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the uni- valent lithium cation (Li + ) forms with [2.2.2]paracyclophane (C 24 H 24 ) the cationic complex [Li(C 24 H 24 )] + . Further, applying quantum chemical DFT calculations, the most probable structure of the [Li(C 24 H 24 )] + complex was derived. In the resulting complex with a symmetry very close to C 3 , the “central”cation Li + , fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is coordinated to all three ben- zene rings of [2.2.2]paracyclophane via cation- πinteraction. Finally, the interaction energy, E (int), of the considered cation- πcomplex [Li(C 24 H 24 )] + was found to be –324.7 kJ/mol, confirming the formation of this fascinating complex species as well.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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