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

0557879 - ÚACH 2024 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GA22-03945S
Institucionální podpora: RVO:61388980
Klíčová slova: molecular-dynamics * carboranes * carborane cation * metadynamics * tropylium rearrangement
Obor OECD: Inorganic and nuclear chemistry
Impakt faktor: 3, rok: 2022
Způsob publikování: Omezený přístup
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.
Trvalý link: https://hdl.handle.net/11104/0337479


Vědecká data: Wiley Online Library, Wiley Online Library