Interaction of the Silver(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%3A43924459" target="_blank" >RIV/60461373:22340/22:43924459 - isvavai.cz</a>

Výsledek na webu

<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202203008" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202203008</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/slct.202203008" target="_blank" >10.1002/slct.202203008</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the Silver(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 Ag+ cation with [2.2]paracyclophane. It was found that cationic Ag.([2.2]paracyclophane)+ and Ag.([2.2]paracyclophane)2+ complex species are formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, using B3LYP functional with Def2TZVP basis set, the most probable structures of the proved Ag+ - [2.2]paracyclophane complexes were derived. In the Ag.([2.2]paracyclophane)+ complex, the cation Ag+ is bounded to three carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. Quite analogously is bonded also second [2.2]paracyclophane molecule in Ag.([2.2]paracyclophane)2+ complex. The interaction energy, E(int), of Ag.([2.2]paracyclophane)+ complex was calculated to be −220.79 kJ/mol, E(int) of Ag.([2.2]paracyclophane)2+ complex is −362.67 kJ/mol. It is consistent with the formation of the considered Ag+ - [2.2]paracyclophane complex species. © 2022 Wiley-VCH GmbH.

Název v anglickém jazyce

Interaction of the Silver(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 Ag+ cation with [2.2]paracyclophane. It was found that cationic Ag.([2.2]paracyclophane)+ and Ag.([2.2]paracyclophane)2+ complex species are formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, using B3LYP functional with Def2TZVP basis set, the most probable structures of the proved Ag+ - [2.2]paracyclophane complexes were derived. In the Ag.([2.2]paracyclophane)+ complex, the cation Ag+ is bounded to three carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. Quite analogously is bonded also second [2.2]paracyclophane molecule in Ag.([2.2]paracyclophane)2+ complex. The interaction energy, E(int), of Ag.([2.2]paracyclophane)+ complex was calculated to be −220.79 kJ/mol, E(int) of Ag.([2.2]paracyclophane)2+ complex is −362.67 kJ/mol. It is consistent with the formation of the considered Ag+ - [2.2]paracyclophane complex species. © 2022 Wiley-VCH GmbH.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LM2018131" target="_blank" >LM2018131: Česká národní infrastruktura pro biologická data</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

ChemistrySelect

ISSN

2365-6549

e-ISSN

2365-6549

Svazek periodika

7

Číslo periodika v rámci svazku

38

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

"e202203008"

Kód UT WoS článku

000865571200001

EID výsledku v databázi Scopus

2-s2.0-85140094498