Cation-π interaction of the univalent sodium 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%2F18%3A43915163" target="_blank" >RIV/60461373:22340/18:43915163 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22810/18:43915163

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Cation-π interaction of the univalent sodium cation with [2.2.2]paracyclophane: Experimental and theoretical study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Cation-π interaction of the univalent sodium cation with [2.2.2]paracyclophane: Experimental and theoretical study

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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 Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1154

Číslo periodika v rámci svazku

Neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

79-82

Kód UT WoS článku

000418212000011

EID výsledku v databázi Scopus

2-s2.0-85031754704