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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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