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ファイル | 記述 | サイズ | フォーマット | |
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j.cplett.2014.03.060.pdf | 2.77 MB | Adobe PDF | 見る/開く |
タイトル: | The origin of enantioselectivity for intramolecular Friedel–Crafts reaction catalyzed by supramolecular Cu/DNA catalyst complex |
著者: | Petrova, Galina P. Ke, Zhuofeng Park, Soyoung Sugiyama, Hiroshi https://orcid.org/0000-0001-8923-5946 (unconfirmed) Morokuma, Keiji |
著者名の別形: | 諸熊, 奎治 |
発行日: | 29-Apr-2014 |
出版者: | Elsevier B.V. |
誌名: | Chemical Physics Letters |
巻: | 600 |
開始ページ: | 87 |
終了ページ: | 95 |
抄録: | The present theoretical investigation aims at understanding the origin of enantioselectivity of intramolecular Friedel–Crafts reaction, catalyzed by supramolecular Cu/DNA catalyst. 28 Conformations of the supramolecular L-Cu(II)-R/d(CAAAAATTTTTG)2 complex were thoroughly modeled to estimate their stability and structural features depending on the metal complex conformation and its intercalation position. The preferred formation of S-product can be rationalized by the higher binding energy of pro-S conformations to DNA. Pro-S conformations are structurally closer to the expected C3–C2′ bond formation TS and usually not deeply buried into DNA, which would facilitate TS formation by decreasing the energy for conformational changes. |
著作権等: | © 2014 Elsevier B.V. This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
URI: | http://hdl.handle.net/2433/187392 |
DOI(出版社版): | 10.1016/j.cplett.2014.03.060 |
出現コレクション: | 学術雑誌掲載論文等 |
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