瞬烯类似物C_9H_9_C_9B_省略_C_8NH_9中的流变键_英文_高彩月

     Chemical bond is the most important concept in chemistry. This paper proposed the concept of fluxional bonds which form and break constantly under certain conditions and applied it successfully to various boron clusters and bullvalene C10H10, unveiling the fluxional bonding nature of these important species. We continue in this work to explore the fluxional bonds in analogs of bullvalene, C9H9⁺, C9BH9 and C8NH9,to reveal the bonding fluctuation mechanisms of these interesting species at molecular orbital level. The detailed orbital and bonding analyses indicate that the fluxional bonds of these model compounds exhibit obvious similarity with that of bullvalene. The fluxional process of C9H9⁺ mainly involves two fluxional σ-bonds from the ground state (GS) to transition state (TS) (GS(1 2c-2e σ + 1 3c-2e σ) → TS(2 2c-2e σ) → GS′(1 2c-2e σ + 1 3c-2e σ)), while the fluctuations of both C9BH9 and C8NH9 involve two fluxional π-bonds (GS(2 2c-2e π) → TS(2 3c-2e π) →GS′(2 2c-2e π)) and one fluxional σ-bond (GS(1 2c-2e σ) → TS(1 4c-2e σ) → GS′(1 2c-2e σ)) in concerted mechanisms.