Dynamic and Static Nature of Br(4)σ(4c–6e) and Se(2)Br(5)σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

The nature of Br(4)σ(4c–6e) of the (B)Br-∗-(A)Br-∗-(A)Br-∗-(B)Br form is elucidated for SeC(12)H(8)(Br)SeBr---Br-Br---BrSe(Br)C(12)H(8)Se, 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 (A)Br-∗-(A)Br and (A)Br-∗-(B)Br 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 Se(2)Br(5)σ(7c–10e) is also clarified typically, employing an anionic model of [Br-Se(C(4)H(4)Se)-Br---Br---Br-Se(C(4)H(4)Se)-Br](−), the 1,4-diselenin system, rather than (BrSeC(12)H(8))Br---Se---Br-Br---Br-Se(C(12)H(8)Se)-Br, the selenanthrene system.