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

Perumalla, DS and Ghorai, S and Pal, T and Hnyk, D and Holub, J and Jemmis, ED (2022) Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view. In: Journal of Computational Chemistry .

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Abstract

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. © 2022 Wiley Periodicals LLC.

Item Type:	Journal Article
Publication:	Journal of Computational Chemistry
Publisher:	John Wiley and Sons Inc
Additional Information:	The copyright for this article belongs to the John Wiley and Sons Inc.
Keywords:	Calculations; Ionic liquids; Molecular dynamics, Ab initio dynamics; Ab initio molecular dynamics; Carborane anions; Carborane cation; Carboranes; Metadynamics; Methyl cations; Tropylium; Tropylium rearrangement, Positive ions
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	06 Jun 2022 05:15
Last Modified:	06 Jun 2022 05:15
URI:	https://eprints.iisc.ac.in/id/eprint/73131

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