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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22810/21:43921190 RIV/60460709:41330/21:89925

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1232

Číslo periodika v rámci svazku

15 May 2021

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

130026

Kód UT WoS článku

000632863500017

EID výsledku v databázi Scopus

2-s2.0-85100776986