Counterion-Induced Aggregation of Metallacarboranes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10443957" target="_blank" >RIV/00216208:11310/22:10443957 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=YxMdiyigQi" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=YxMdiyigQi</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.2c00107" target="_blank" >10.1021/acs.jpcc.2c00107</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Counterion-Induced Aggregation of Metallacarboranes

Popis výsledku v původním jazyce

The model of counterion-induced metallacarborane aggregation in water was verified on sodium bis(1,2-dicarbollide), one of the most studied examples of metallacarboranes. This case study introduces a novel approach in anionic boron cluster self-assembly that resembles the behavior of polyoxometalate nanoions. The key prerequisite of the counterion binding to the aggregates is the strongly uneven charge distribution of cobalt bis(dicarbollide) clusters. Simultaneously, the size of the counterion should fit into the void between the metallacarborane clusters within the aggregate. In consequence, compact pentamers with two bound sodium cations via Coulombic-driven assembly are formed. This behavior cannot be explained solely by the hydrophobic effect-the paradigm of metallacarborane aggregation in the current literature. The pentamers can merge into bigger nanostructures via the second aggregation mechanism that sheds light on the complex behavior of metallacarboranes in water. The proof-ofconcept of counterion-induced metallacarborane aggregation and the proposed total description of the self-assembly via the two-process model are results of calorimetry modeling, quantum chemistry calculations, and molecular dynamics simulations.

Název v anglickém jazyce

Counterion-Induced Aggregation of Metallacarboranes

Popis výsledku anglicky

The model of counterion-induced metallacarborane aggregation in water was verified on sodium bis(1,2-dicarbollide), one of the most studied examples of metallacarboranes. This case study introduces a novel approach in anionic boron cluster self-assembly that resembles the behavior of polyoxometalate nanoions. The key prerequisite of the counterion binding to the aggregates is the strongly uneven charge distribution of cobalt bis(dicarbollide) clusters. Simultaneously, the size of the counterion should fit into the void between the metallacarborane clusters within the aggregate. In consequence, compact pentamers with two bound sodium cations via Coulombic-driven assembly are formed. This behavior cannot be explained solely by the hydrophobic effect-the paradigm of metallacarborane aggregation in the current literature. The pentamers can merge into bigger nanostructures via the second aggregation mechanism that sheds light on the complex behavior of metallacarboranes in water. The proof-ofconcept of counterion-induced metallacarborane aggregation and the proposed total description of the self-assembly via the two-process model are results of calorimetry modeling, quantum chemistry calculations, and molecular dynamics simulations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GF21-20008K" target="_blank" >GF21-20008K: Metallakarboranové klastry pro přípravu funkčních nanostruktur a polymerních materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

126

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

5735-5742

Kód UT WoS článku

000783122600039

EID výsledku v databázi Scopus

2-s2.0-85127546678