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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| c0cp01464h.pdf | 829.4 kB | Adobe PDF | 見る/開く |
| タイトル: | Solvation structure of coronene-transition metal complex: a RISM-SCF study. |
| 著者: | Sato, Hirofumi    https://orcid.org/0000-0001-6266-9058 (unconfirmed)Kikumori, Chisa Sakaki, Shigeyoshi |
| 著者名の別形: | 佐藤, 啓文 |
| 発行日: | 7-Jan-2011 |
| 出版者: | Royal Society of Chemistry |
| 誌名: | Physical chemistry chemical physics : PCCP |
| 巻: | 13 |
| 号: | 1 |
| 開始ページ: | 309 |
| 終了ページ: | 313 |
| 抄録: | Coronene (C(24)H(12)) is a flat polyaromatic hydrocarbon consisting of seven peri-fused benzene rings and attracts lots of attention as a fragment of graphene. Using a hybrid method of quantum chemistry and statistical mechanics called RISM-SCF, which is an alternative to QM/MM, the electronic structure and solvation structure of a coronene-transition metal complex were computed in a self-consistent manner. The binding of a ruthenium complex ([C(5)H(5)Ru](+)) was extensively studied, especially the changing of the solvation structure. |
| 著作権等: | © The Owner Societies 2011. |
| URI: | http://hdl.handle.net/2433/156288 |
| DOI(出版社版): | 10.1039/c0cp01464h |
| PubMed ID: | 21103455 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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