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On the accuracy of density-functional methods for determining structures of dicationic binuclear ruthenocene derivatives bridged by an unsaturated molecule
https://sucra.repo.nii.ac.jp/records/13055
https://sucra.repo.nii.ac.jp/records/130554289123c-b1a5-4ec1-9b7b-c324444ff5ec
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
A1002402.pdf (504.8 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2008-01-24 | |||||
| タイトル | ||||||
| タイトル | On the accuracy of density-functional methods for determining structures of dicationic binuclear ruthenocene derivatives bridged by an unsaturated molecule | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | ruthenocene derivatives | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | density-functional theory | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | electronic structure | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | molecular wire | |||||
| 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 | journal article | |||||
| 著者 |
高柳, 敏幸
× 高柳, 敏幸 |
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| 著者 ローマ字 | ||||||
| 値 | Takayanagi, Toshiyuki | |||||
| 著者 ローマ字 | ||||||
| 値 | Takahashi, Kenta | |||||
| 著者 ローマ字 | ||||||
| 値 | Fujihara, Takashi | |||||
| 著者 ローマ字 | ||||||
| 値 | Sato, Masaru | |||||
| 著者 所属 | ||||||
| 値 | 埼玉大学大学院理工学研究科物質科学部門 | |||||
| 著者 所属(別言語) | ||||||
| 値 | Graduate School of Science and Engineering, Saitama University | |||||
| 書誌情報 |
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 巻 806, 号 1-3, p. 85-92, 発行日 2007 |
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| 年月次 | ||||||
| 値 | 2007-3 | |||||
| 出版者名 | ||||||
| 出版者 | ELSEVIER SCIENCE BV | |||||
| 収録物識別子 | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 01661280 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | info:doi/10.1016/j.theochem.2006.11.011 | |||||
| 関連サイト | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | http://www.sciencedirect.com/science/journal/01661280 | http://www.sciencedirect.com/science/journal/01661280 | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Various exchange and correlation functionals have been examined in density-functional calculations for obtaining reliable optimized structures for dicationic binuclear ruthenocenes bridged by an unsaturated compound, which has a characteristic fulvene-type structure. First, we have performed extensive calculations for ruthenocene (RuCp2) in D-5h symmetry. It has been found that the Ru-Cp optimized distance is linearly correlated with the energy difference between highest occupied a(1)' and e(2)' orbitals. We have then found that the optimized structure of dicationic binuclear ruthenocenes is strongly dependent of the a(1)'-e(2)' orbital sequence observed in RuCp2. In particular, when exchange-correlation functionals giving the a(1)' < e(2)' orbital sequence are employed, the contribution of the fulvene-type structure is found to be significantly underestimated in the optimized structure of dicationic binuclear ruthenocenes. We finally demonstrate that the SVWN exchange-correlation functionals give reasonable optimized structures comparable to experimental structures determined by X-ray crystallography analysis. (c) 2006 Elsevier B.V. All rights reserved. | |||||
| 版 | ||||||
| 値 | [著者版] | |||||
| 出版タイプ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 資源タイプ | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | text | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| 作成日 | ||||||
| 日付 | 2008-01-24 | |||||
| 日付タイプ | Created | |||||
| アイテムID | ||||||
| 値 | A1002402 | |||||
