Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22810/18:43913257

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Cluster Science

ISSN

1040-7278

e-ISSN

—

Svazek periodika

29

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

21-25

Kód UT WoS článku

000419597900004

EID výsledku v databázi Scopus

2-s2.0-85033595455