Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations
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 inte...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2020-01-01
|
| Series: | Bioinorganic Chemistry and Applications |
| Online Access: | http://dx.doi.org/10.1155/2020/2901439 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832547126534471680 |
|---|---|
| author | Satoko Hayashi Taro Nishide Waro Nakanishi |
| author_facet | Satoko Hayashi Taro Nishide Waro Nakanishi |
| author_sort | Satoko Hayashi |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-0978d196f5e140438100f5f149f41e92 |
| institution | Kabale University |
| issn | 1565-3633 1687-479X |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Bioinorganic Chemistry and Applications |
| spelling | doaj-art-0978d196f5e140438100f5f149f41e922025-02-03T06:45:48ZengWileyBioinorganic Chemistry and Applications1565-36331687-479X2020-01-01202010.1155/2020/29014392901439Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC CalculationsSatoko Hayashi0Taro Nishide1Waro Nakanishi2Faculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama 640-8510, JapanFaculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama 640-8510, JapanFaculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama 640-8510, JapanThe 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.http://dx.doi.org/10.1155/2020/2901439 |
| spellingShingle | Satoko Hayashi Taro Nishide Waro Nakanishi Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations Bioinorganic Chemistry and Applications |
| title | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations |
| title_full | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations |
| title_fullStr | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations |
| title_full_unstemmed | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations |
| title_short | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations |
| title_sort | dynamic and static nature of br4σ 4c 6e and se2br5σ 7c 10e in the selenanthrene system and related species elucidated by qtaim dual functional analysis with qc calculations |
| url | http://dx.doi.org/10.1155/2020/2901439 |
| work_keys_str_mv | AT satokohayashi dynamicandstaticnatureofbr4s4c6eandse2br5s7c10eintheselenanthrenesystemandrelatedspecieselucidatedbyqtaimdualfunctionalanalysiswithqccalculations AT taronishide dynamicandstaticnatureofbr4s4c6eandse2br5s7c10eintheselenanthrenesystemandrelatedspecieselucidatedbyqtaimdualfunctionalanalysiswithqccalculations AT waronakanishi dynamicandstaticnatureofbr4s4c6eandse2br5s7c10eintheselenanthrenesystemandrelatedspecieselucidatedbyqtaimdualfunctionalanalysiswithqccalculations |