Bromination Mechanism of closo-1,2-C2B10H12 and the Structure of the Resulting 9-Br-closo-1,2-C2B10H11 Determined by Gas Electron Diffraction

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00532249" target="_blank" >RIV/61388963:_____/20:00532249 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/20:00532249

Výsledek na webu

<a href="http://hdl.handle.net/11104/0313545" target="_blank" >http://hdl.handle.net/11104/0313545</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cplu.202000543" target="_blank" >10.1002/cplu.202000543</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Bromination Mechanism of closo-1,2-C2B10H12 and the Structure of the Resulting 9-Br-closo-1,2-C2B10H11 Determined by Gas Electron Diffraction

Popis výsledku v původním jazyce

9‐Br‐ closo ‐1,2‐C 2 B 10 H 11 has been prepared and its gas‐phase structure has been examined by means of gas electron diffraction. The structure of the carbaborane core is similar to the structure of the parent compound, which is of C 2v symmetry. A DFT‐based search for the corresponding reaction pathway of the bromination of closo ‐1,2‐C 2 B 10 H 12 has revealed that the catalytic amount of aluminum reduces the barrier of the initial attack of the bromination agent toward the negatively charged part of the icosahedral carbaborane, i.e. the first transition state, from about 40 to about 27 kcal/mol. The Br‐Br bond is weakened by an intermediate binding to the large π‐hole on the aluminum atom of AlBr 3 , which is the driving force for the AlBr 3 ‐catalyzed bromination.n

Název v anglickém jazyce

Bromination Mechanism of closo-1,2-C2B10H12 and the Structure of the Resulting 9-Br-closo-1,2-C2B10H11 Determined by Gas Electron Diffraction

Popis výsledku anglicky

9‐Br‐ closo ‐1,2‐C 2 B 10 H 11 has been prepared and its gas‐phase structure has been examined by means of gas electron diffraction. The structure of the carbaborane core is similar to the structure of the parent compound, which is of C 2v symmetry. A DFT‐based search for the corresponding reaction pathway of the bromination of closo ‐1,2‐C 2 B 10 H 12 has revealed that the catalytic amount of aluminum reduces the barrier of the initial attack of the bromination agent toward the negatively charged part of the icosahedral carbaborane, i.e. the first transition state, from about 40 to about 27 kcal/mol. The Br‐Br bond is weakened by an intermediate binding to the large π‐hole on the aluminum atom of AlBr 3 , which is the driving force for the AlBr 3 ‐catalyzed bromination.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical 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

2020

Kód důvěrnosti údajů

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

Název periodika

ChemPlusChem

ISSN

2192-6506

e-ISSN

—

Svazek periodika

85

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

5

Strana od-do

2606-2610

Kód UT WoS článku

000575810300001

EID výsledku v databázi Scopus

2-s2.0-85092161868