The nature of Br₄σ(4c–6e) of the ^BBr-∗-^ABr-∗-^ABr-∗-^BBr form is elucidated for SeC₁₂H₈(Br)SeBr---Br-Br---BrSe(Br)C₁₂H₈Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the existence of bond critical points on the interactions in question. Data from the fully optimized structure correspond to the static nature of interactions. In our treatment, data from the perturbed structures, around the fully optimized structure, are employed for the analysis, in addition to those from the fully optimized one, which represent the dynamic nature of interactions. The ^ABr-∗-^ABr and ^ABr-∗-^BBr interactions are predicted to have the CT-TBP (trigonal bipyramidal adduct formation through charge transfer) nature and the typical hydrogen bond nature, respectively. The nature of Se₂Br₅σ(7c–10e) is also clarified typically, employing an anionic model of [Br-Se(C₄H₄Se)-Br---Br---Br-Se(C₄H₄Se)-Br]⁻, the 1,4-diselenin system, rather than (BrSeC₁₂H₈)Br---Se---Br-Br---Br-Se(C₁₂H₈Se)-Br, the selenanthrene system.

中文翻译：

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通过 QTAIM 双功能分析和 QC 计算阐明了硒蒽系统和相关物种中 Br4 σ(4c-6e) 和 Se2Br5 σ(7c-10e) 的动态和静态性质。


SeC ₁₂ H ₈ (Br)Se Br---Br-Br-阐明了^B Br-*- ^A Br-*- ^A Br-*- ^B Br 形式的 Br ₄ σ (4c–6e) 的性质--Br Se(Br)C ₁₂ H ₈ Se，硒蒽系统，以及QTAIM双功能分析模型(QTAIM-DFA)。星号 (*) 用于强调所讨论的相互作用中键临界点的存在。来自完全优化的结构的数据对应于交互的静态性质。在我们的处理中，除了来自完全优化结构的数据（代表相互作用的动态性质）之外，还采用来自完全优化结构周围的扰动结构的数据进行分析。 ^A Br-*- ^A Br 和^A Br-*- ^B Br 相互作用预计分别具有 CT-TBP（通过电荷转移形成三角双锥加合物）性质和典型的氢键性质。 Se ₂ Br ₅ σ (7c–10e) 的性质也得到了典型的阐明，采用阴离子模型 [ Br-Se (C ₄ H ₄ Se) -Br---Br---Br-Se (C ₄ H ₄ Se) -Br ] ⁻ ，1,4-二硒系统，而不是 (BrSeC ₁₂ H ₈ ) Br---Se---Br - Br---Br-Se (C ₁₂ H ₈ Se) -Br ，硒蒽系统。