Reaction of the thallium(I) cation with [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%2F22%3A43924000" target="_blank" >RIV/60461373:22340/22:43924000 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ica.2022.121205" target="_blank" >10.1016/j.ica.2022.121205</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study

Popis výsledku v původním jazyce

Electrospray ionization mass spectrometry was used to investigate the cation-π interaction of Tl+ cation with [2.2]paracyclophane. It was found that 1:1 cationic complex species is formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, applying B3LYP functional with Def2TZVP basis set, the most probable structure of the proved [2.2]paracyclophane – Tl+ complex was derived. In the resulting complex, the cation Tl+ is bounded to six carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. The interaction energy, E(int), of this cation-π complex was calculated to be −133.59 kJ/mol, which is consistent with the formation of the considered Tl+ – [2.2]paracyclophane complex species.

Název v anglickém jazyce

Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study

Popis výsledku anglicky

Electrospray ionization mass spectrometry was used to investigate the cation-π interaction of Tl+ cation with [2.2]paracyclophane. It was found that 1:1 cationic complex species is formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, applying B3LYP functional with Def2TZVP basis set, the most probable structure of the proved [2.2]paracyclophane – Tl+ complex was derived. In the resulting complex, the cation Tl+ is bounded to six carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. The interaction energy, E(int), of this cation-π complex was calculated to be −133.59 kJ/mol, which is consistent with the formation of the considered Tl+ – [2.2]paracyclophane complex species.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

R - Projekt Ramcoveho programu EK

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Inorganica Chimica Acta

ISSN

0020-1693

e-ISSN

1873-3255

Svazek periodika

543

Číslo periodika v rámci svazku

1 December 2022

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

121205

Kód UT WoS článku

000859412500006

EID výsledku v databázi Scopus

2-s2.0-85138078391