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Br4 in selenium anthracene system σ (4c-6e) and se2br5 σ Dynamic and static properties of (7c-10e) and related species clarified by QTAIM bifunctional analysis and QC calculation

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Document pages: 14 pages

Abstract: Br4 of BBR σ The properties of (4C – 6e) - * - ABR - * - ABR - * - clarify the BBR form of sec12h8 (BR) SEBR --- br br --- Brse (BR) c12h8se, selenium anthracene system and QTAIM dual function analysis (qtaim-dfa) model. The asterisk (*) is used to emphasize the existence of bond critical points on the interaction discussed. The data from the fully optimized structure correspond to the static properties of the interaction. In our processing, in addition to the data from the disturbed structure around the fully optimized structure, it is also used to analyze the mixed one, which represents the dynamic nature of the interaction. The interaction between ABR - * - ABR and ABR - * - BBR has the properties of ct-tbp (triangular biconical adduct formed by charge transfer) and typical hyrogen 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.

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