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アルキル置換オリゴシランの励起状態に関する研究
http://hdl.handle.net/10487/00016660
http://hdl.handle.net/10487/000166606ddf8c03-c944-46a9-818e-059d342a6ffa
名前 / ファイル | ライセンス | アクション |
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09 アルキル置換オリゴシランの励起状態に関する研究 (865.8 kB)
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Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
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公開日 | 2021-01-12 | |||||
タイトル | ||||||
言語 | ja | |||||
タイトル | アルキル置換オリゴシランの励起状態に関する研究 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Studies on Excited State of Alkylated Oligosilanes | |||||
言語 | ||||||
言語 | jpn | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | oligosilanes | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | excited state | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | structure | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | photophysical properties | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | departmental bulletin paper | |||||
著者 |
辻, 勇人
× 辻, 勇人× 金澤, 悠紀× 江原, 正博 |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Geometric optimization of the excited states of n-Si5Me12 and n-Si7Me16 was performed using time-dependent density functional theory calculations to compare their structures and emission properties. It was found that the geometry of n-Si5Me12 changes from alltransoid in the ground state to all-anti in the excited state, whereas that of n-Si7Me16 remains all-transoid in both states. This is related to elongation of the Si-Si bond lengths in the excited state, showing σσ* : those of pentasilane elongate to 2.45-2.49 Å with bond angles up to 141° in the excited state, which facilitates its conformation to relax all-anti by releasing the 1,3-repulsion between the methyl groups. Meanwhile, those of heptasilane (less than 2.434 Å and 125°) do not elongate as much as those of pentasilane, which restrict its conformation similar to that in the ground state. Calculated emission wavelengths and oscillator strengths of these oligosilanes effectively reproduced the experimental data: large and small Stokes shifts in pentasilane and heptasilane, respectively, were estimated in agreement with calculated geometric changes. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 原著 | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 2019年度神奈川大学総合理学研究所共同研究助成論文 | |||||
書誌情報 |
en : Science Journal of Kanagawa University 巻 31, p. 61-64, 発行日 2020-10-30 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1880-0483 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA12068302 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
その他の言語のタイトル | ||||||
その他のタイトル | Studies on Excited State of Alkylated Oligosilanes | |||||
出版者 | ||||||
出版者 | 神奈川大学総合理学研究所 | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | Departmental Bulletin Paper |