Cation-π interaction of the univalent sodium 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%2F18%3A43915163" target="_blank" >RIV/60461373:22340/18:43915163 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22810/18:43915163
Result on the web
<a href="https://ac.els-cdn.com/S0022286017313583/1-s2.0-S0022286017313583-main.pdf?_tid=spdf-5fb7add9-2597-4cde-a9e1-7fcdef178abd&acdnat=1519808197_4c81c07f2c4178a9d4e07c79c399bf88" target="_blank" >https://ac.els-cdn.com/S0022286017313583/1-s2.0-S0022286017313583-main.pdf?_tid=spdf-5fb7add9-2597-4cde-a9e1-7fcdef178abd&acdnat=1519808197_4c81c07f2c4178a9d4e07c79c399bf88</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2017.10.027" target="_blank" >10.1016/j.molstruc.2017.10.027</a>

Result language
angličtina
Original language name
Cation-π interaction of the univalent sodium cation with [2.2.2]paracyclophane: Experimental and theoretical study
Original language description
By employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent sodium cation (Na+) forms with [2.2.2]paracyclophane (C24H24) the cationic complex [Na(C24H24)]+. Further, applying quantum chemical DFT calculations, the most probable structure of the [Na(C24H24)]+ complex was derived. In the resulting complex with a symmetry very close to C3, the “central” cation Na+, fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is bound to all three benzene rings of [2.2.2]paracyclophane via cation-π interaction. Finally, the interaction energy, E(int), of the considered cation-π complex [Na(C24H24)]+ was found to be −267.3 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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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