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  1. D400 創薬科学研究科
  2. D400a 雑誌掲載論文
  3. 学術雑誌

Computational Mechanistic Study of Fused Phenol Formations from 1,6‐Heptadiyne Involving Carbyne Complexes

http://hdl.handle.net/2237/0002002159
http://hdl.handle.net/2237/0002002159
49376c83-df14-4980-ba5e-2bb1ab4bde1f
名前 / ファイル ライセンス アクション
manuscript.pdf manuscript.pdf (4.6 MB)
Item type itemtype_ver1(1)
公開日 2022-03-08
タイトル
タイトル Computational Mechanistic Study of Fused Phenol Formations from 1,6‐Heptadiyne Involving Carbyne Complexes
言語 en
著者 Yamamoto, Yoshihiko

× Yamamoto, Yoshihiko

en Yamamoto, Yoshihiko

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 "This is the peer reviewed version of the following article: [Y. Yamamoto, ChemCatChem 2021, 13, 4912.], which has been published in final form at [https://doi.org/10.1002/anie.202014946]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited."
内容記述
内容記述 The reaction of a tungsten carbyne complex, MeC≡WBr(CO)4, with 1,6-heptadiyne was investigated using density functional theory (DFT) calculations. It was suggested that the plausible mechanism involves [2+2] cycloaddition of the carbyne with the diyne, subsequent insertion of CO and alkyne into a metallacyclobutadiene intermediate, and a final reductive elimination step from a metallacycloheptatrienone intermediate to produce a η^5-cyclohexadienyl complex. A related Ru-catalyzed reaction of 1,6-heptadiyne involving a hydroxycarbyne complex was investigated to propose a possible pathway starting from a bis(hydroxycarbyne) complex, (HOC≡)2Ru(CO)2. It was found that the biscarbyne complex undergoes carbyne-carbyne coupling to generate a stable metallacyclopropene intermediate, which reacts with 1,6-heptadiyne through two different pathways to produce the final η^6-arene complex. Moreover, a non-carbyne pathway was also investigated to propose an alternative mechanism.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 Wiley
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
関連情報
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1002/cctc.202101218
収録物識別子
収録物識別子タイプ PISSN
収録物識別子 1867-3880
書誌情報 en : ChemCatChem

巻 13, 号 23, p. 4912-4924, 発行日 2021-12-07
ファイル公開日
日付 2022-12-07
日付タイプ Available
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