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Thiaboranes on Both Sides of the Icosahedral Barrier: Retaining and Breaking the Barrier with Carbon Functionalities

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F19%3A39915525" target="_blank" >RIV/00216275:25310/19:39915525 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388980:_____/19:00506139 RIV/61388963:_____/19:00506139

  • Result on the web

    <a href="https://onlinelibrary.wiley.com/doi/full/10.1002/cplu.201900115" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/cplu.201900115</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/cplu.201900115" target="_blank" >10.1002/cplu.201900115</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Thiaboranes on Both Sides of the Icosahedral Barrier: Retaining and Breaking the Barrier with Carbon Functionalities

  • Original language description

    The concept of icosahedral barrier has been expanded from the chemistry of carbaboranes to the area of thiaboranes. Both representatives of this barrier, i. e., closo-1,2-C2B10H12 and closo-1-SB11H11, are similar in their electron distribution, which is dominated by positive charge in the midpoint of the C-C vector and on the sulfur atom with experimentally determined dipole moments of 4.50 D and 3.64 D, respectively. This is a driving force for their reactivity as exemplified by their reactions with different carbon functionalities. Icosahedral closo-1-SB11H11 reacts both with an electron sextet containing carbon (in the form of N-heterocyclic carbenes), reported earlier, and with methyl iodide with an electron octet on the carbon. The latter reaction provides hexamethylated thiaborane on the basis of methylation so far unknown in this area of heteroborane chemistry. The computations of the heat of formation (Delta H-f(298)) make it possible to estimate the height of the barrier as well as to propose closo-thiaboranes beyond the barrier. Eleven and twelve vertex thiaboranes with nido electron count are known experimentally for breaking the barrier. These computations also suggest that the larger nido-thiaboranes are promising candidates for the corresponding experimental availability, i. e., the Delta H-f(298) of a 13-vertex nido-thiaborane cluster has been computed to be more negative than that of the well-known nido-SB10H11- cluster (-6.7 and -5.6 kcal mol(-1) per vertex, respectively).

  • 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

    10402 - Inorganic and nuclear chemistry

Result continuities

  • Project

    <a href="/en/project/GA17-08045S" target="_blank" >GA17-08045S: Getting stronger together: exo-substituted heteroboranes and their adducts as suitable motifs for exploration of non-covalent interactions</a><br>

  • Continuities

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

Others

  • Publication year

    2019

  • 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

    84

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    6

  • Pages from-to

    822-827

  • UT code for WoS article

    000477962500009

  • EID of the result in the Scopus database