Bromination Mechanism of closo-1,2-C2B10H12 and the Structure of the Resulting 9-Br-closo-1,2-C2B10H11 Determined by Gas Electron Diffraction
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388980:_____/20:00532249
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Bromination Mechanism of closo-1,2-C2B10H12 and the Structure of the Resulting 9-Br-closo-1,2-C2B10H11 Determined by Gas Electron Diffraction
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-17156S" target="_blank" >GA19-17156S: Chemistry of globular shaped hydrocarbons with boron–cage scaffolding inside the methylated sheath</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPlusChem
ISSN
2192-6506
e-ISSN
—
Volume of the periodical
85
Issue of the periodical within the volume
12
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
2606-2610
UT code for WoS article
000575810300001
EID of the result in the Scopus database
2-s2.0-85092161868