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Bullvalene C 10 H 10  and its analogs semibullvalene C 8 H 8 , barbaralane C 9 H 10 , and 9-Borabarbaralane C 8 BH 9  are prototypical fluxional molecules with rapid Cope rearrangements at finite temperatures. Detailed bonding analyses performed in this work reveal the existence of two fluxional π-bonds (2 2c-2e π → 2 3c-2e π → 2 2c-2e π) and one fluxional σ-bond (1 2c-2e σ → 1 4c-2e σ → 1 2c-2e σ) in their ground states and transition states, unveiling the universal π + σ double fluxional bonding nature of these fluctuating cage-like species. The highest occupied natural bond orbitals (HONBOs) turn out to be typical fluxional bonds dominating the dynamics of the systems. The  13 C-NMR and  1 H-NMR shielding tensors and chemical shifts of the model compound C 8 BH 9  are computationally predicted to facilitate future experiments.

Probing the Fluxional Bonding Nature of Rapid Cope rearrangements in Bullvalene C10H10 and Its Analogs C8H8, C9H10, and C8BH9