Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F18%3A43913257" target="_blank" >RIV/60461373:22340/18:43913257 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22810/18:43913257
Result on the web
<a href="https://link.springer.com/content/pdf/10.1007%2Fs10876-017-1314-x.pdf" target="_blank" >https://link.springer.com/content/pdf/10.1007%2Fs10876-017-1314-x.pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10876-017-1314-x" target="_blank" >10.1007/s10876-017-1314-x</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane
Original language description
By using electrospray ionization mass spectrometry, it was proven experimentally that the univalent potassium cation (K+) forms with [2.2.2]paracyclophane (C24H24) the cationic cluster [K(C24H24)]+. Further, applying quantum chemical DFT calculations, the most probable structure of the [K(C24H24)]+ complex was derived. In the resulting complex with a symmetry very close to C3, the “central” cation K+, fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is coordinated 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 [K(C24H24)]+ was found to be − 614.8 kJ mol−1, confirming the formation of this fascinating complex species as well. It means that the [2.2.2]paracyclophane ligand can be considered as an effective receptor for the potassium cation in the gas phase.
Czech name
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Czech description
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Classification
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
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
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 Cluster Science
ISSN
1040-7278
e-ISSN
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Volume of the periodical
29
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
21-25
UT code for WoS article
000419597900004
EID of the result in the Scopus database
2-s2.0-85033595455