Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view,Journal of Computational Chemistry

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Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-05-25 , DOI: 10.1002/jcc.26880
D Sravanakumar Perumalla ₁ , Sagar Ghorai ₁ , Tanmoy Pal ₂ , Drahomír Hnyk ₃ , Josef Holub ₃ , Eluvathingal D Jemmis ₁

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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.

中文翻译：

二碳硼烷基甲基阳离子重排为二十面体 C3B9H12+：从头算动力学观点

环碳硼烷阴离子很突出，而其阳离子在文献中较少见。由于这些离子具有相似的大小并且弱配位，这两种离子的离子液体可以在许多化学领域具有重要应用。鉴于可用的多面体碳硼烷阳离子数量有限，我们使用元动力学从头算分子动力学计算重新审视了二碳硼烷基甲基阳离子 (7-CH ₂7,9- nido -C 2 _B 9 _H 10 ₊^{)的重排。}我们的模拟证实了重排的协同机制。我们相信这项工作将恢复人们对其合成和一般碳硼烷阳离子的兴趣。

更新日期：2022-05-25

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