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Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view

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    0557879 - ÚACH 2024 RIV US eng J - Journal Article
    Perumalla, D. - Ghorai, S. - Pal, T. - Hnyk, Drahomír - Holub, Josef - Jemmis, E. D.
    Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view.
    Journal of Computational Chemistry. Roč. 44, č. 3 (2023), s. 256-260. ISSN 0192-8651. E-ISSN 1096-987X
    R&D Projects: GA ČR(CZ) GA22-03945S
    Institutional support: RVO:61388980
    Keywords : molecular-dynamics * carboranes * carborane cation * metadynamics * tropylium rearrangement
    OECD category: Inorganic and nuclear chemistry
    Impact factor: 3, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1002/jcc.26880

    Closo-carborane anions are prominent, whereas the cations of the same are less abundant in the literature. As these ions have similar size and are weakly coordinating, the ionic liquids of these two ions could have important applications in many areas of chemistry. In view of limited number of polyhedral carborane cations available, we revisited the rearrangement of dicarboranyl methyl cation (7-CH2 7,9-nido-C2B9H10+) using ab initio molecular dynamics calculations with metadynamics. Our simulations confirmed the concerted mechanism of the rearrangement. We believe this work will resume the interest in its synthesis and carborane cations in general.
    Permanent Link: https://hdl.handle.net/11104/0337479


    Research data: Wiley Online Library, Wiley Online Library
     
     
Number of the records: 1  

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