Rearrangement of dicarboranyl methyl cation to icosahedral C 3 B 9 H 12 + : An ab initio dynamics view

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 polyh...

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Published in:Journal of computational chemistry 2023-01, Vol.44 (3), p.256-260
Main Authors: Perumalla, D Sravanakumar, Ghorai, Sagar, Pal, Tanmoy, Hnyk, Drahomír, Holub, Josef, Jemmis, Eluvathingal D
Format: Article
Language:English
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Summary: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-CH 7,9-nido-C B H ) 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.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.26880