Boron-based octahedral dication experimentally detected: DFT surface confirms its availability

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F23%3A00573883" target="_blank" >RIV/61388980:_____/23:00573883 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/23:00573883
Result on the web
<a href="https://doi.org/10.1039/D3RA03665K" target="_blank" >https://doi.org/10.1039/D3RA03665K</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3ra03665k" target="_blank" >10.1039/d3ra03665k</a>

Result language
angličtina
Original language name
Boron-based octahedral dication experimentally detected: DFT surface confirms its availability
Original language description
Borane and heteroborane clusters have been known as neutral or anionic species. In contrast to them, several ten-vertex monocationic nido and closo dicarbaborane-based systems have recently emerged from the reaction of the parent bicapped-square antiprismatic dicarbaboranes with N-heterocyclic carbenes followed by the protonization of the corresponding nido intermediates. The expansion of these efforts has afforded the very first closo-dicationic octahedral phosphahexaborane along with new closo-monocationic pnictogenahexaboranes of the same shapes. All are the products of the one-pot procedure that consists in the reaction of the same carbenes with the parent closo-1,2-Pn2B4Br4 (Pn = As, P). Whereas in the case of phosphorus such a monocation appears to be a mixture of stable intermediates, and arsenahexaboranyl monocation has occurred as the final product, all of them without using any subsequent reaction. The well-established DFT/ZORA/NMR approach has unambiguously confirmed the existence of these species in solution, and computed electrostatic potentials have revealed the delocalization of the positive charge in these monocations and in the very first dication, namely within the octahedral shapes in both cases.
Czech name
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Czech description
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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
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/GA22-03945S" target="_blank" >GA22-03945S: Polyhedral (Car)boranes; Cationic and Catalytically Applicable</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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