Rearrangement of dicarboranyl methyl cation to icosahedralC₃B₉H₁₂⁺: An ab initio dynamics view

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.

Boron-based octahedral dication experimentally detected: DFT surface confirms its availability

“…These assumptions are applicable to icosahedral, bicapped square-antiprismatic and octahedral tricarba monocations C 3 B n −3 H n + ( n = 12, 10, 6). 7,8…”

“…These assumptions are applicable to icosahedral, bicapped squareantiprismatic and octahedral tricarba monocations C 3 B n−3 H n + (n = 12, 10, 6). 7,8 Mutual reactions of neutral NHCs with neutral heteroboranes might offer options for producing unusual motifs as a whole because both reaction components are far from being conventional. Indeed, the few attempts that have already been made have offered very interesting conclusions.…”