Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F22%3A00557514" target="_blank" >RIV/61388980:_____/22:00557514 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.ica.2022.121000" target="_blank" >https://doi.org/10.1016/j.ica.2022.121000</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ica.2022.121000" target="_blank" >10.1016/j.ica.2022.121000</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer

Popis výsledku v původním jazyce

On the basis of the experimentally observable transformation of closo-1,6-C2B8H10 to arachno-4,6-C2B7H12− with NBu4F, the DFT computational protocol has been used to examine the corresponding reaction pathway. Therefore, this work is a joint synthetic/computational attempt to describe the formation of such a 9-vertex arachno cluster. Analogous experimental transformations of closo-1,2-C2B8H10 and closo-1,10-C2B8H10 have been attempted and the corresponding arachno clusters have been afforded only computationally as the results of energetically demanding processes. For comparison, the identical reaction of icosahedral carboranes provided the fluoroborate anions BF4− and BHxF4−x− (x = 1–3) similarly as in the course of the reactions under scrutiny, but in the case of the 1,2- and 1,10-isomers as the only detectable products. The negative charge of the arachno-4,6-C2B7H12− product with respect to the neutral arachno-4,6-C2B7H13 is caused by a CH group instead of two CH2, detected for the latter.

Název v anglickém jazyce

Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer

Popis výsledku anglicky

On the basis of the experimentally observable transformation of closo-1,6-C2B8H10 to arachno-4,6-C2B7H12− with NBu4F, the DFT computational protocol has been used to examine the corresponding reaction pathway. Therefore, this work is a joint synthetic/computational attempt to describe the formation of such a 9-vertex arachno cluster. Analogous experimental transformations of closo-1,2-C2B8H10 and closo-1,10-C2B8H10 have been attempted and the corresponding arachno clusters have been afforded only computationally as the results of energetically demanding processes. For comparison, the identical reaction of icosahedral carboranes provided the fluoroborate anions BF4− and BHxF4−x− (x = 1–3) similarly as in the course of the reactions under scrutiny, but in the case of the 1,2- and 1,10-isomers as the only detectable products. The negative charge of the arachno-4,6-C2B7H12− product with respect to the neutral arachno-4,6-C2B7H13 is caused by a CH group instead of two CH2, detected for the latter.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/GA19-17156S" target="_blank" >GA19-17156S: Chemie globulárních uhlovodíků s B-klastrovým jádrem uvnitř methylovaného obalu</a><br>

Návaznosti

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

Inorganica chimica acta

ISSN

0020-1693

e-ISSN

1873-3255

Svazek periodika

538

Číslo periodika v rámci svazku

AUG

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

121000

Kód UT WoS článku

000800304200009

EID výsledku v databázi Scopus

2-s2.0-85129749588